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]+ 241.05290 151.1
[M+Na]+ 263.03484 157.5
[M-H]- 239.03834 153.5
[M+NH4]+ 258.07944 168.2
[M+K]+ 279.00878 155.6
[M+H-H2O]+ 223.04288 145.1
[M+HCOO]- 285.04382 166.3
[M+CH3COO]- 299.05947 188.0
[M+Na-2H]- 261.02029 150.7
[M]+ 240.04507 154.8
[M]- 240.04617 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.