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

104
Patents

147.07965 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.086926 133.3
[M+Na]+ 170.068868 143.0
[M-H]- 146.072374 136.5
[M+NH4]+ 165.113473 151.9
[M+K]+ 186.042808 140.3
[M+H-H2O]+ 130.076910 121.0
[M+HCOO]- 192.077851 155.4
[M+CH3COO]- 206.093501 193.2
[M+Na-2H]- 168.054316 139.2
[M]+ 147.07910142 126.1
[M]- 147.08019858 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