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

24
Patents

147.07965 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.08693 134.1
[M+Na]+ 170.06887 144.7
[M-H]- 146.07237 137.3
[M+NH4]+ 165.11347 152.9
[M+K]+ 186.04281 141.9
[M+H-H2O]+ 130.07691 122.2
[M+HCOO]- 192.07785 155.7
[M+CH3COO]- 206.09350 193.7
[M+Na-2H]- 168.05432 138.4
[M]+ 147.07910 126.4
[M]- 147.08020 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