CID 5473105

Nsc723849

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂S

SMILES

C[C@H](C(=O)N)NC(=O)C1=CC=CC=C1S

InChI

InChI=1S/C10H12N2O2S/c1-6(9(11)13)12-10(14)7-4-2-3-5-8(7)15/h2-6,15H,1H3,(H2,11,13)(H,12,14)/t6-/m1/s1

InChIKey

ZBASXCRSAAVKFK-ZCFIWIBFSA-N

Compound name

N-[(2R)-1-amino-1-oxopropan-2-yl]-2-sulfanylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 224.06195 Da
Monoisotopic Mass: 0.7
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]+	225.069226	149.0
[M+Na]+	247.051168	154.7
[M-H]-	223.054674	152.2
[M+NH4]+	242.095773	166.6
[M+K]+	263.025108	152.2
[M+H-H2O]+	207.059210	142.3
[M+HCOO]-	269.060151	166.8
[M+CH3COO]-	283.075801	192.8
[M+Na-2H]-	245.036616	149.1
[M]+	224.06140142	148.7
[M]-	224.06249858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe