CID 4089788

4-(aminomethyl)-3-chlorobenzonitrile

Structural Information

Molecular Formula
C8H7ClN2
SMILES
C1=CC(=C(C=C1C#N)Cl)CN
InChI
InChI=1S/C8H7ClN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3H,5,11H2
InChIKey
SZCSAPNAYCKVPE-UHFFFAOYSA-N
Compound name
4-(aminomethyl)-3-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
Patents

166.02977 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03705 135.1
[M+Na]+ 189.01899 146.8
[M-H]- 165.02249 138.4
[M+NH4]+ 184.06359 154.4
[M+K]+ 204.99293 141.9
[M+H-H2O]+ 149.02703 124.3
[M+HCOO]- 211.02797 152.5
[M+CH3COO]- 225.04362 192.2
[M+Na-2H]- 187.00444 140.6
[M]+ 166.02922 130.5
[M]- 166.03032 130.5
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