CID 5353431

(2e)-3-[(4-methylphenyl)sulfonyl]-2-propenenitrile

Structural Information

Molecular Formula
C10H9NO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)/C=C/C#N
InChI
InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+
InChIKey
DOEWDSDBFRHVAP-KRXBUXKQSA-N
Compound name
(E)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

759
References

4041
Patents

207.0354 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04268 151.9
[M+Na]+ 230.02462 163.2
[M-H]- 206.02812 156.3
[M+NH4]+ 225.06922 169.8
[M+K]+ 245.99856 159.3
[M+H-H2O]+ 190.03266 140.1
[M+HCOO]- 252.03360 167.0
[M+CH3COO]- 266.04925 193.8
[M+Na-2H]- 228.01007 155.3
[M]+ 207.03485 149.5
[M]- 207.03595 149.5
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