CID 92529

56765-79-8

Structural Information

Molecular Formula
C8H5N3
SMILES
C1=CC(=C(C=C1N)C#N)C#N
InChI
InChI=1S/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2
InChIKey
RRCAJFYQXKPXOJ-UHFFFAOYSA-N
Compound name
4-aminobenzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

647
Patents

143.04834 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.05562 146.7
[M+Na]+ 166.03756 157.0
[M-H]- 142.04106 150.1
[M+NH4]+ 161.08216 160.5
[M+K]+ 182.01150 153.8
[M+H-H2O]+ 126.04560 132.0
[M+HCOO]- 188.04654 160.3
[M+CH3COO]- 202.06219 211.6
[M+Na-2H]- 164.02301 149.4
[M]+ 143.04779 137.4
[M]- 143.04889 137.4
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