CID 55284683

4,5-diamino-2-methylbenzonitrile

Structural Information

Molecular Formula
C8H9N3
SMILES
CC1=CC(=C(C=C1C#N)N)N
InChI
InChI=1S/C8H9N3/c1-5-2-7(10)8(11)3-6(5)4-9/h2-3H,10-11H2,1H3
InChIKey
FCMQHPUVYGBUAW-UHFFFAOYSA-N
Compound name
4,5-diamino-2-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

147.07965 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.086926 134.1
[M+Na]+ 170.068868 144.7
[M-H]- 146.072374 137.3
[M+NH4]+ 165.113473 152.9
[M+K]+ 186.042808 141.9
[M+H-H2O]+ 130.076910 122.2
[M+HCOO]- 192.077851 155.7
[M+CH3COO]- 206.093501 193.7
[M+Na-2H]- 168.054316 138.4
[M]+ 147.07910142 126.4
[M]- 147.08019858 126.4
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