CID 309795

Chembl7004

Structural Information

Molecular Formula
C12H17N5
SMILES
CC1=CC=C(C=C1)N2C(=NC(=NC2(C)C)N)N
InChI
InChI=1S/C12H17N5/c1-8-4-6-9(7-5-8)17-11(14)15-10(13)16-12(17,2)3/h4-7H,1-3H3,(H4,13,14,15,16)
InChIKey
IVICPTLSOMKNRU-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

12
Patents

231.14839 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.15567 155.3
[M+Na]+ 254.13761 165.1
[M-H]- 230.14111 158.2
[M+NH4]+ 249.18221 170.8
[M+K]+ 270.11155 160.6
[M+H-H2O]+ 214.14565 146.7
[M+HCOO]- 276.14659 175.8
[M+CH3COO]- 290.16224 197.4
[M+Na-2H]- 252.12306 160.6
[M]+ 231.14784 152.5
[M]- 231.14894 152.5
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