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]+ 240.068886 152.1
[M+Na]+ 262.050828 158.1
[M-H]- 238.054334 155.7
[M+NH4]+ 257.095433 169.6
[M+K]+ 278.024768 156.4
[M+H-H2O]+ 222.058870 145.5
[M+HCOO]- 284.059811 169.5
[M+CH3COO]- 298.075461 193.4
[M+Na-2H]- 260.036276 152.4
[M]+ 239.06106142 155.4
[M]- 239.06215858 155.4
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.