CID 22065318

2-[(4-cyanophenyl)methanesulfonyl]acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

239.02522 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.032496 158.7
[M+Na]+ 262.014438 168.7
[M-H]- 238.017944 161.6
[M+NH4]+ 257.059043 174.3
[M+K]+ 277.988378 165.6
[M+H-H2O]+ 222.022480 146.7
[M+HCOO]- 284.023421 171.9
[M+CH3COO]- 298.039071 196.6
[M+Na-2H]- 259.999886 161.0
[M]+ 239.02467142 156.6
[M]- 239.02576858 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

patents stripe