CID 72913

2-aminobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

38
References

7876
Patents

118.0531 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.06038 124.7
[M+Na]+ 141.04232 135.1
[M-H]- 117.04582 128.0
[M+NH4]+ 136.08692 144.6
[M+K]+ 157.01626 132.3
[M+H-H2O]+ 101.05036 113.0
[M+HCOO]- 163.05130 146.5
[M+CH3COO]- 177.06695 185.0
[M+Na-2H]- 139.02777 131.8
[M]+ 118.05255 117.6
[M]- 118.05365 117.6
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