CID 13122282

2-propenenitrile, 3-chloro-3-(4-methylphenyl)-

Structural Information

Molecular Formula
C10H8ClN
SMILES
CC1=CC=C(C=C1)/C(=C/C#N)/Cl
InChI
InChI=1S/C10H8ClN/c1-8-2-4-9(5-3-8)10(11)6-7-12/h2-6H,1H3/b10-6-
InChIKey
BUCXABHGFYELCE-POHAHGRESA-N
Compound name
(Z)-3-chloro-3-(4-methylphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

177.03453 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04181 138.4
[M+Na]+ 200.02375 149.6
[M-H]- 176.02725 141.8
[M+NH4]+ 195.06835 157.6
[M+K]+ 215.99769 144.0
[M+H-H2O]+ 160.03179 127.4
[M+HCOO]- 222.03273 154.3
[M+CH3COO]- 236.04838 192.2
[M+Na-2H]- 198.00920 143.3
[M]+ 177.03398 134.5
[M]- 177.03508 134.5
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