CID 71403049

3-chloro-3-(4-methylphenyl)prop-2-enenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

patents stripe