PubChemLite - Nbd-14321 (C18H18F3N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(NC(=C1)C2=NC=C(C=C2)C(F)(F)F)C(=O)N[C@@H](CN)C3=CSC(=N3)CO

InChI

InChI=1S/C18H18F3N5O2S/c1-9-4-12(11-3-2-10(6-23-11)18(19,20)21)25-16(9)17(28)26-13(5-22)14-8-29-15(7-27)24-14/h2-4,6,8,13,25,27H,5,7,22H2,1H3,(H,26,28)/t13-/m0/s1

InChIKey

OBHUEBKTKAOMQD-ZDUSSCGKSA-N

Compound name

N-[(1S)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide

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]+	426.12062	191.7
[M+Na]+	448.10256	199.7
[M-H]-	424.10606	192.9
[M+NH4]+	443.14716	200.0
[M+K]+	464.07650	192.8
[M+H-H2O]+	408.11060	181.3
[M+HCOO]-	470.11154	202.8
[M+CH3COO]-	484.12719	222.8
[M+Na-2H]-	446.08801	188.1
[M]+	425.11279	189.9
[M]-	425.11389	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.12062

191.7

[M+Na]+

448.10256

199.7

[M-H]-

424.10606

192.9

[M+NH4]+

443.14716

200.0

[M+K]+

464.07650

192.8

[M+H-H2O]+

408.11060

181.3

[M+HCOO]-

470.11154

202.8

[M+CH3COO]-

484.12719

222.8

[M+Na-2H]-

446.08801

188.1

[M]+

425.11279

189.9

[M]-

425.11389

189.9

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

Nbd-14321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe