CID 79776

Tosylacetonitrile

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC#N
InChI
InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3
InChIKey
BBNNLJMGPASZPD-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfonylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

576
Patents

195.0354 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04268 147.4
[M+Na]+ 218.02462 158.8
[M-H]- 194.02812 151.9
[M+NH4]+ 213.06922 165.8
[M+K]+ 233.99856 155.7
[M+H-H2O]+ 178.03266 135.7
[M+HCOO]- 240.03360 162.7
[M+CH3COO]- 254.04925 192.5
[M+Na-2H]- 216.01007 151.4
[M]+ 195.03485 145.5
[M]- 195.03595 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

literature stripe

Patent stripe

patents stripe