CID 1484888

107840-43-7

Structural Information

Molecular Formula
C9H7ClN2
SMILES
C1=CC(=CC=C1C(=CC#N)N)Cl
InChI
InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5H,12H2
InChIKey
KJYOCBARUBWAHD-UHFFFAOYSA-N
Compound name
3-amino-3-(4-chlorophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

178.02977 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.037046 141.2
[M+Na]+ 201.018988 151.8
[M-H]- 177.022494 144.1
[M+NH4]+ 196.063593 159.6
[M+K]+ 216.992928 146.3
[M+H-H2O]+ 161.027030 130.0
[M+HCOO]- 223.027971 157.5
[M+CH3COO]- 237.043621 193.2
[M+Na-2H]- 199.004436 145.5
[M]+ 178.02922142 135.3
[M]- 178.03031858 135.3
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