CID 16702

3-aminobenzonitrile

Structural Information

Molecular Formula
C7H6N2
SMILES
C1=CC(=CC(=C1)N)C#N
InChI
InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
InChIKey
NJXPYZHXZZCTNI-UHFFFAOYSA-N
Compound name
3-aminobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

5910
Patents

118.0531 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.06038 125.8
[M+Na]+ 141.04232 138.0
[M+NH4]+ 136.08692 131.6
[M+K]+ 157.01626 128.5
[M-H]- 117.04582 121.6
[M+Na-2H]- 139.02777 130.9
[M]+ 118.05255 125.5
[M]- 118.05365 125.5
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