CID 22341739

2-(aminomethyl)benzonitrile

Structural Information

Molecular Formula
C8H8N2
SMILES
C1=CC=C(C(=C1)CN)C#N
InChI
InChI=1S/C8H8N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5,9H2
InChIKey
IQKCOMKWSLYAHJ-UHFFFAOYSA-N
Compound name
2-(aminomethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

323
Patents

132.06874 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.076016 128.7
[M+Na]+ 155.057958 138.7
[M-H]- 131.061464 131.8
[M+NH4]+ 150.102563 148.1
[M+K]+ 171.031898 135.6
[M+H-H2O]+ 115.066000 116.8
[M+HCOO]- 177.066941 150.2
[M+CH3COO]- 191.082591 187.7
[M+Na-2H]- 153.043406 135.3
[M]+ 132.06819142 122.0
[M]- 132.06928858 122.0
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