CID 736608

126417-77-4

Structural Information

Molecular Formula
C9H5ClFN
SMILES
C1=CC(=CC=C1/C(=C/C#N)/Cl)F
InChI
InChI=1S/C9H5ClFN/c10-9(5-6-12)7-1-3-8(11)4-2-7/h1-5H/b9-5-
InChIKey
QYJZLGBSSYBYSY-UITAMQMPSA-N
Compound name
(Z)-3-chloro-3-(4-fluorophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

181.00946 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.016736 134.7
[M+Na]+ 203.998678 146.2
[M-H]- 180.002184 136.9
[M+NH4]+ 199.043283 153.6
[M+K]+ 219.972618 140.5
[M+H-H2O]+ 164.006720 123.0
[M+HCOO]- 226.007661 150.0
[M+CH3COO]- 240.023311 191.9
[M+Na-2H]- 201.984126 139.7
[M]+ 181.00891142 129.5
[M]- 181.01000858 129.5
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