CID 17497753

2-[(1-carbamoylethyl)sulfanyl]benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₁NO₃S

SMILES

CC(C(=O)N)SC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H11NO3S/c1-6(9(11)12)15-8-5-3-2-4-7(8)10(13)14/h2-6H,1H3,(H2,11,12)(H,13,14)

InChIKey

INPZSIQXDTVYPY-UHFFFAOYSA-N

Compound name

2-(1-amino-1-oxopropan-2-yl)sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.04596 Da
Monoisotopic Mass: 1.3
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]+	226.053236	148.2
[M+Na]+	248.035178	154.1
[M-H]-	224.038684	150.0
[M+NH4]+	243.079783	165.2
[M+K]+	264.009118	151.4
[M+H-H2O]+	208.043220	142.0
[M+HCOO]-	270.044161	163.7
[M+CH3COO]-	284.059811	188.0
[M+Na-2H]-	246.020626	147.5
[M]+	225.04541142	148.3
[M]-	225.04650858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.