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

literature stripe

Patent stripe

patents stripe