CID 12030821

Phenyl cyanomethanesulfonate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

197.01466 Da
Monoisotopic Mass

1.2
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

No literature data available for this compound.

Patent stripe

patents stripe