CID 17490364

2-[(1-methoxy-1-oxopropan-2-yl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C11H12O4S
SMILES
CC(C(=O)OC)SC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C11H12O4S/c1-7(11(14)15-2)16-9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)
InChIKey
NSQPVTWCPSPXRF-UHFFFAOYSA-N
Compound name
2-(1-methoxy-1-oxopropan-2-yl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.04562 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.052896 151.1
[M+Na]+ 263.034838 157.5
[M-H]- 239.038344 153.5
[M+NH4]+ 258.079443 168.2
[M+K]+ 279.008778 155.6
[M+H-H2O]+ 223.042880 145.1
[M+HCOO]- 285.043821 166.3
[M+CH3COO]- 299.059471 188.0
[M+Na-2H]- 261.020286 150.7
[M]+ 240.04507142 154.8
[M]- 240.04616858 154.8
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.