CID 2471310

4-[(cyanomethanesulfonyl)methyl]benzoic acid

Structural Information

Molecular Formula
C10H9NO4S
SMILES
C1=CC(=CC=C1CS(=O)(=O)CC#N)C(=O)O
InChI
InChI=1S/C10H9NO4S/c11-5-6-16(14,15)7-8-1-3-9(4-2-8)10(12)13/h1-4H,6-7H2,(H,12,13)
InChIKey
YJGKMKJXCJYKNU-UHFFFAOYSA-N
Compound name
4-(cyanomethylsulfonylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

239.02522 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.03250 158.7
[M+Na]+ 262.01444 168.7
[M-H]- 238.01794 161.6
[M+NH4]+ 257.05904 174.3
[M+K]+ 277.98838 165.6
[M+H-H2O]+ 222.02248 146.7
[M+HCOO]- 284.02342 171.9
[M+CH3COO]- 298.03907 196.6
[M+Na-2H]- 259.99989 161.0
[M]+ 239.02467 156.6
[M]- 239.02577 156.6
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.