CID 82705

Cyanomethyl benzenesulfonate

Structural Information

Molecular Formula
C8H7NO3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)OCC#N
InChI
InChI=1S/C8H7NO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,7H2
InChIKey
SSOVHFPWMPUQOS-UHFFFAOYSA-N
Compound name
cyanomethyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

197.01466 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.02194 146.8
[M+Na]+ 220.00388 157.6
[M-H]- 196.00738 151.1
[M+NH4]+ 215.04848 164.7
[M+K]+ 235.97782 155.2
[M+H-H2O]+ 180.01192 134.8
[M+HCOO]- 242.01286 162.6
[M+CH3COO]- 256.02851 190.7
[M+Na-2H]- 217.98933 152.0
[M]+ 197.01411 145.5
[M]- 197.01521 145.5
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