CID 456897

Chembl334271

Structural Information

Molecular Formula
C16H13Cl3N6O
SMILES
CC1=C2C(=NC(=NC2=NC=C1CN(C=O)C3=CC(=C(C(=C3)Cl)Cl)Cl)N)N
InChI
InChI=1S/C16H13Cl3N6O/c1-7-8(4-22-15-12(7)14(20)23-16(21)24-15)5-25(6-26)9-2-10(17)13(19)11(18)3-9/h2-4,6H,5H2,1H3,(H4,20,21,22,23,24)
InChIKey
CIURVVJJFVTBEE-UHFFFAOYSA-N
Compound name
N-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-N-(3,4,5-trichlorophenyl)formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

410.02164 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.02892 192.4
[M+Na]+ 433.01086 204.1
[M-H]- 409.01436 195.4
[M+NH4]+ 428.05546 201.7
[M+K]+ 448.98480 197.0
[M+H-H2O]+ 393.01890 183.7
[M+HCOO]- 455.01984 199.1
[M+CH3COO]- 469.03549 201.1
[M+Na-2H]- 430.99631 193.9
[M]+ 410.02109 197.0
[M]- 410.02219 197.0
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.