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]+ 198.021936 146.8
[M+Na]+ 220.003878 157.6
[M-H]- 196.007384 151.1
[M+NH4]+ 215.048483 164.7
[M+K]+ 235.977818 155.2
[M+H-H2O]+ 180.011920 134.8
[M+HCOO]- 242.012861 162.6
[M+CH3COO]- 256.028511 190.7
[M+Na-2H]- 217.989326 152.0
[M]+ 197.01411142 145.5
[M]- 197.01520858 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