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

0
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 137.8
[M+Na]+ 220.00388 148.8
[M+NH4]+ 215.04848 142.1
[M+K]+ 235.97782 139.1
[M-H]- 196.00738 131.4
[M+Na-2H]- 217.98933 141.5
[M]+ 197.01411 137.1
[M]- 197.01521 137.1
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

No patent data available for this compound.