CID 598747

2-amino-4,6-dimethylisophthalonitrile

Structural Information

Molecular Formula
C10H9N3
SMILES
CC1=CC(=C(C(=C1C#N)N)C#N)C
InChI
InChI=1S/C10H9N3/c1-6-3-7(2)9(5-12)10(13)8(6)4-11/h3H,13H2,1-2H3
InChIKey
MMZNMKQTEGNFOB-UHFFFAOYSA-N
Compound name
2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

171.07965 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.08693 151.6
[M+Na]+ 194.06887 162.4
[M-H]- 170.07237 155.4
[M+NH4]+ 189.11347 165.1
[M+K]+ 210.04281 159.3
[M+H-H2O]+ 154.07691 137.2
[M+HCOO]- 216.07785 164.9
[M+CH3COO]- 230.09350 217.0
[M+Na-2H]- 192.05432 152.8
[M]+ 171.07910 143.3
[M]- 171.08020 143.3
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