CID 9795320

908tt08a2n

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃S

SMILES

C1[C@@H](CN[C@@H]1C(=O)NC2=CC=CC(=C2)C(=O)O)S

InChI

InChI=1S/C12H14N2O3S/c15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17/h1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1

InChIKey

ZLBHUAPMWZWODX-UWVGGRQHSA-N

Compound name

3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 266.0725 Da
Monoisotopic Mass: -1.5
XlogP (predicted)

Profile

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]+	267.07978	159.3
[M+Na]+	289.06172	167.1
[M+NH4]+	284.10632	165.5
[M+K]+	305.03566	163.3
[M-H]-	265.06522	160.2
[M+Na-2H]-	287.04717	162.4
[M]+	266.07195	160.6
[M]-	266.07305	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe