CID 2565991

793727-60-3

Structural Information

Molecular Formula
C12H15NO3S
SMILES
CC(C)NC(=O)CSC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C12H15NO3S/c1-8(2)13-11(14)7-17-10-6-4-3-5-9(10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
AUFOOQXJWXGQLB-UHFFFAOYSA-N
Compound name
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.07727 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.084546 156.8
[M+Na]+ 276.066488 162.0
[M-H]- 252.069994 158.8
[M+NH4]+ 271.111093 173.1
[M+K]+ 292.040428 159.1
[M+H-H2O]+ 236.074530 150.3
[M+HCOO]- 298.075471 172.4
[M+CH3COO]- 312.091121 193.9
[M+Na-2H]- 274.051936 156.2
[M]+ 253.07672142 158.6
[M]- 253.07781858 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.