CID 38713

O-chlorobenzylmalononitrile

Structural Information

Molecular Formula
C10H7ClN2
SMILES
C1=CC=C(C(=C1)CC(C#N)C#N)Cl
InChI
InChI=1S/C10H7ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-4,8H,5H2
InChIKey
YETVIAIVJSRDFR-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenyl)methyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

190.02977 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.03705 152.3
[M+Na]+ 213.01899 163.1
[M-H]- 189.02249 155.8
[M+NH4]+ 208.06359 165.9
[M+K]+ 228.99293 157.8
[M+H-H2O]+ 173.02703 138.2
[M+HCOO]- 235.02797 162.0
[M+CH3COO]- 249.04362 215.0
[M+Na-2H]- 211.00444 154.6
[M]+ 190.02922 145.5
[M]- 190.03032 145.5
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