CID 2779731

3-amino-4-(methylamino)benzonitrile

Structural Information

Molecular Formula
C8H9N3
SMILES
CNC1=C(C=C(C=C1)C#N)N
InChI
InChI=1S/C8H9N3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,11H,10H2,1H3
InChIKey
ZZVVQSAUJWSQBV-UHFFFAOYSA-N
Compound name
3-amino-4-(methylamino)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

147.07965 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.08693 133.3
[M+Na]+ 170.06887 143.0
[M-H]- 146.07237 136.5
[M+NH4]+ 165.11347 151.9
[M+K]+ 186.04281 140.3
[M+H-H2O]+ 130.07691 121.0
[M+HCOO]- 192.07785 155.4
[M+CH3COO]- 206.09350 193.2
[M+Na-2H]- 168.05432 139.2
[M]+ 147.07910 126.1
[M]- 147.08020 126.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe