CID 24710520

4-(cyanomethanesulfonyl)benzoic acid

Structural Information

Molecular Formula
C9H7NO4S
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)(=O)CC#N
InChI
InChI=1S/C9H7NO4S/c10-5-6-15(13,14)8-3-1-7(2-4-8)9(11)12/h1-4H,6H2,(H,11,12)
InChIKey
IVXJYJZFHMSMGZ-UHFFFAOYSA-N
Compound name
4-(cyanomethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

225.00958 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.016856 154.9
[M+Na]+ 247.998798 165.2
[M-H]- 224.002304 158.0
[M+NH4]+ 243.043403 171.0
[M+K]+ 263.972738 162.4
[M+H-H2O]+ 208.006840 143.1
[M+HCOO]- 270.007781 168.3
[M+CH3COO]- 284.023431 193.9
[M+Na-2H]- 245.984246 157.6
[M]+ 225.00903142 152.5
[M]- 225.01012858 152.5
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

patents stripe