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

533
Patents

211.03032 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.037596 150.0
[M+Na]+ 234.019538 161.1
[M-H]- 210.023044 154.4
[M+NH4]+ 229.064143 167.7
[M+K]+ 249.993478 158.6
[M+H-H2O]+ 194.027580 138.1
[M+HCOO]- 256.028521 165.5
[M+CH3COO]- 270.044171 194.4
[M+Na-2H]- 232.004986 154.2
[M]+ 211.02977142 149.3
[M]- 211.03086858 149.3
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