CID 84525

Cyanomethyl p-toluenesulfonate

Structural Information

Molecular Formula
C9H9NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC#N
InChI
InChI=1S/C9H9NO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,7H2,1H3
InChIKey
PFXOLUYGXYEFOR-UHFFFAOYSA-N
Compound name
cyanomethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

497
Patents

211.03032 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03760 140.8
[M+Na]+ 234.01954 151.9
[M+NH4]+ 229.06414 144.9
[M+K]+ 249.99348 142.3
[M-H]- 210.02304 134.3
[M+Na-2H]- 232.00499 144.1
[M]+ 211.02977 140.1
[M]- 211.03087 140.1
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

patents stripe