CID 935910

6-(chloromethyl)-n-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

Structural Information

Molecular Formula
C11H12ClN5
SMILES
CC1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CCl
InChI
InChI=1S/C11H12ClN5/c1-7-2-4-8(5-3-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
InChIKey
NDCXQFXHUZSBIB-UHFFFAOYSA-N
Compound name
6-(chloromethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

249.07812 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08540 155.4
[M+Na]+ 272.06734 165.2
[M-H]- 248.07084 157.9
[M+NH4]+ 267.11194 168.8
[M+K]+ 288.04128 159.0
[M+H-H2O]+ 232.07538 146.2
[M+HCOO]- 294.07632 173.4
[M+CH3COO]- 308.09197 166.8
[M+Na-2H]- 270.05279 162.3
[M]+ 249.07757 155.7
[M]- 249.07867 155.7
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.