CID 1484888

Refchem:497119

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

31
Patents

178.02977 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.03705 141.2
[M+Na]+ 201.01899 151.8
[M-H]- 177.02249 144.1
[M+NH4]+ 196.06359 159.6
[M+K]+ 216.99293 146.3
[M+H-H2O]+ 161.02703 130.0
[M+HCOO]- 223.02797 157.5
[M+CH3COO]- 237.04362 193.2
[M+Na-2H]- 199.00444 145.5
[M]+ 178.02922 135.3
[M]- 178.03032 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