CID 850366

Chembl4561434

Structural Information

Molecular Formula
C18H18N4
SMILES
CC1=CC=C(C=C1)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C
InChI
InChI=1S/C18H18N4/c1-13-3-7-15(8-4-13)20-17-11-12-19-18(22-17)21-16-9-5-14(2)6-10-16/h3-12H,1-2H3,(H2,19,20,21,22)
InChIKey
BOLXBVMXBFQRJY-UHFFFAOYSA-N
Compound name
2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

290.15314 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.160416 168.9
[M+Na]+ 313.142358 176.3
[M-H]- 289.145864 176.1
[M+NH4]+ 308.186963 180.8
[M+K]+ 329.116298 169.9
[M+H-H2O]+ 273.150400 158.0
[M+HCOO]- 335.151341 192.5
[M+CH3COO]- 349.166991 179.7
[M+Na-2H]- 311.127806 176.4
[M]+ 290.15259142 167.5
[M]- 290.15368858 167.5
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

No patent data available for this compound.