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

6
Patents

225.00958 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.01686 154.9
[M+Na]+ 247.99880 165.2
[M-H]- 224.00230 158.0
[M+NH4]+ 243.04340 171.0
[M+K]+ 263.97274 162.4
[M+H-H2O]+ 208.00684 143.1
[M+HCOO]- 270.00778 168.3
[M+CH3COO]- 284.02343 193.9
[M+Na-2H]- 245.98425 157.6
[M]+ 225.00903 152.5
[M]- 225.01013 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