CID 676368

4,5-diamino-1,2-benzenedicarbonitrile

Structural Information

Molecular Formula
C8H6N4
SMILES
C1=C(C(=CC(=C1N)N)C#N)C#N
InChI
InChI=1S/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2
InChIKey
PCKAZQYWUDIFQM-UHFFFAOYSA-N
Compound name
4,5-diaminobenzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

144
Patents

158.05925 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06653 151.6
[M+Na]+ 181.04847 161.5
[M-H]- 157.05197 154.7
[M+NH4]+ 176.09307 164.6
[M+K]+ 197.02241 158.8
[M+H-H2O]+ 141.05651 136.8
[M+HCOO]- 203.05745 165.2
[M+CH3COO]- 217.07310 215.2
[M+Na-2H]- 179.03392 152.9
[M]+ 158.05870 141.3
[M]- 158.05980 141.3
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