CID 4962315

2-{[(dimethylcarbamoyl)methyl]sulfanyl}benzoic acid

Structural Information

Molecular Formula
C11H13NO3S
SMILES
CN(C)C(=O)CSC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C11H13NO3S/c1-12(2)10(13)7-16-9-6-4-3-5-8(9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey
WPIPCKHWNNIFGO-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

239.06161 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06889 152.5
[M+Na]+ 262.05083 162.0
[M+NH4]+ 257.09543 159.5
[M+K]+ 278.02477 156.0
[M-H]- 238.05433 153.5
[M+Na-2H]- 260.03628 156.8
[M]+ 239.06106 154.3
[M]- 239.06216 154.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.