CID 162345389

Ns00133117

Structural Information

Molecular Formula
C12H13ClN4
SMILES
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)NCl)C
InChI
InChI=1S/C12H13ClN4/c1-8-7-9(2)15-12(14-8)16-10-3-5-11(17-13)6-4-10/h3-7,17H,1-2H3,(H,14,15,16)
InChIKey
OYBASMMXSRKFLI-UHFFFAOYSA-N
Compound name
4-N-chloro-1-N-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.08287 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.090146 155.0
[M+Na]+ 271.072088 164.3
[M-H]- 247.075594 159.3
[M+NH4]+ 266.116693 170.1
[M+K]+ 287.046028 158.5
[M+H-H2O]+ 231.080130 146.5
[M+HCOO]- 293.081071 174.7
[M+CH3COO]- 307.096721 198.3
[M+Na-2H]- 269.057536 162.3
[M]+ 248.08232142 156.2
[M]- 248.08341858 156.2
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

No patent data available for this compound.