PubChemLite - Carbamic acid, [4-[4-[[[methyl[2-(2-pyridinyl)ethyl]amino]carbonyl]amino]phenyl]-2-thiazolyl]-, 1,1-dimethylethyl ester (C23H27N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)N(C)CCC3=CC=CC=N3

InChI

InChI=1S/C23H27N5O3S/c1-23(2,3)31-22(30)27-20-26-19(15-32-20)16-8-10-18(11-9-16)25-21(29)28(4)14-12-17-7-5-6-13-24-17/h5-11,13,15H,12,14H2,1-4H3,(H,25,29)(H,26,27,30)

InChIKey

QELGXYKOPZZNMA-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-[4-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	454.19075	209.5
[M+Na]+	476.17269	212.9
[M-H]-	452.17619	218.0
[M+NH4]+	471.21729	217.2
[M+K]+	492.14663	209.4
[M+H-H2O]+	436.18073	199.0
[M+HCOO]-	498.18167	226.4
[M+CH3COO]-	512.19732	237.3
[M+Na-2H]-	474.15814	210.2
[M]+	453.18292	213.8
[M]-	453.18402	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.19075

209.5

[M+Na]+

476.17269

212.9

[M-H]-

452.17619

218.0

[M+NH4]+

471.21729

217.2

[M+K]+

492.14663

209.4

[M+H-H2O]+

436.18073

199.0

[M+HCOO]-

498.18167

226.4

[M+CH3COO]-

512.19732

237.3

[M+Na-2H]-

474.15814

210.2

[M]+

453.18292

213.8

[M]-

453.18402

213.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Carbamic acid, [4-[4-[[[methyl[2-(2-pyridinyl)ethyl]amino]carbonyl]amino]phenyl]-2-thiazolyl]-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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