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]+ 254.08455 156.8
[M+Na]+ 276.06649 162.0
[M-H]- 252.06999 158.8
[M+NH4]+ 271.11109 173.1
[M+K]+ 292.04043 159.1
[M+H-H2O]+ 236.07453 150.3
[M+HCOO]- 298.07547 172.4
[M+CH3COO]- 312.09112 193.9
[M+Na-2H]- 274.05194 156.2
[M]+ 253.07672 158.6
[M]- 253.07782 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.