PubChemLite - Tert-butyl (2s)-2-[[4-(2-aminothiazol-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (C19H24N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N

InChI

InChI=1S/C19H24N4O3S/c1-19(2,3)26-18(25)23-10-4-5-15(23)16(24)21-13-8-6-12(7-9-13)14-11-27-17(20)22-14/h6-9,11,15H,4-5,10H2,1-3H3,(H2,20,22)(H,21,24)/t15-/m0/s1

InChIKey

RLCGQWQZLVXVMW-HNNXBMFYSA-N

Compound name

tert-butyl (2S)-2-[[4-(2-amino-1,3-thiazol-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

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]+	389.16420	193.4
[M+Na]+	411.14614	198.4
[M-H]-	387.14964	200.9
[M+NH4]+	406.19074	205.6
[M+K]+	427.12008	195.0
[M+H-H2O]+	371.15418	185.6
[M+HCOO]-	433.15512	207.8
[M+CH3COO]-	447.17077	219.4
[M+Na-2H]-	409.13159	189.6
[M]+	388.15637	194.0
[M]-	388.15747	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.16420

193.4

[M+Na]+

411.14614

198.4

[M-H]-

387.14964

200.9

[M+NH4]+

406.19074

205.6

[M+K]+

427.12008

195.0

[M+H-H2O]+

371.15418

185.6

[M+HCOO]-

433.15512

207.8

[M+CH3COO]-

447.17077

219.4

[M+Na-2H]-

409.13159

189.6

[M]+

388.15637

194.0

[M]-

388.15747

194.0

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

Tert-butyl (2s)-2-[[4-(2-aminothiazol-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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