CID 737285

3,4-diaminobenzonitrile

Structural Information

Molecular Formula
C7H7N3
SMILES
C1=CC(=C(C=C1C#N)N)N
InChI
InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2
InChIKey
VWLLPPSBBHDXHK-UHFFFAOYSA-N
Compound name
3,4-diaminobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1300
Patents

133.064 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.071276 130.1
[M+Na]+ 156.053218 140.2
[M-H]- 132.056724 133.0
[M+NH4]+ 151.097823 149.0
[M+K]+ 172.027158 137.5
[M+H-H2O]+ 116.061260 118.1
[M+HCOO]- 178.062201 152.0
[M+CH3COO]- 192.077851 189.9
[M+Na-2H]- 154.038666 135.5
[M]+ 133.06345142 121.7
[M]- 133.06454858 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