CID 12897329

3,5-diaminobenzonitrile

Structural Information

Molecular Formula
C7H7N3
SMILES
C1=C(C=C(C=C1N)N)C#N
InChI
InChI=1S/C7H7N3/c8-4-5-1-6(9)3-7(10)2-5/h1-3H,9-10H2
InChIKey
PWINPIZUWNKSPS-UHFFFAOYSA-N
Compound name
3,5-diaminobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

206
Patents

133.064 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.07128 130.1
[M+Na]+ 156.05322 140.2
[M-H]- 132.05672 133.0
[M+NH4]+ 151.09782 149.0
[M+K]+ 172.02716 137.5
[M+H-H2O]+ 116.06126 118.1
[M+HCOO]- 178.06220 152.0
[M+CH3COO]- 192.07785 189.9
[M+Na-2H]- 154.03867 135.5
[M]+ 133.06345 121.7
[M]- 133.06455 121.7
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