CID 176157

Nbi 27914

Structural Information

Molecular Formula
C18H20Cl4N4
SMILES
CCCN(CC1CC1)C2=NC(=NC(=C2Cl)NC3=C(C=C(C=C3Cl)Cl)Cl)C
InChI
InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
InChIKey
KNADXBVKFAUMCR-UHFFFAOYSA-N
Compound name
5-chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

81
References

165
Patents

432.04422 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.05150 190.4
[M+Na]+ 455.03344 199.5
[M-H]- 431.03694 194.3
[M+NH4]+ 450.07804 195.1
[M+K]+ 471.00738 192.0
[M+H-H2O]+ 415.04148 181.8
[M+HCOO]- 477.04242 193.2
[M+CH3COO]- 491.05807 197.4
[M+Na-2H]- 453.01889 188.7
[M]+ 432.04367 196.7
[M]- 432.04477 196.7
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

patents stripe