CID 464024

Sri 8453

Structural Information

Molecular Formula
C16H17N5S
SMILES
CC1=CC(=CC=C1)SCC2=CN=C3C(=C2C)C(=NC(=N3)N)N
InChI
InChI=1S/C16H17N5S/c1-9-4-3-5-12(6-9)22-8-11-7-19-15-13(10(11)2)14(17)20-16(18)21-15/h3-7H,8H2,1-2H3,(H4,17,18,19,20,21)
InChIKey
MNHWODGSAAWVCT-UHFFFAOYSA-N
Compound name
5-methyl-6-[(3-methylphenyl)sulfanylmethyl]pyrido[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

311.12045 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12773 172.7
[M+Na]+ 334.10967 183.4
[M-H]- 310.11317 176.2
[M+NH4]+ 329.15427 184.7
[M+K]+ 350.08361 175.5
[M+H-H2O]+ 294.11771 163.5
[M+HCOO]- 356.11865 187.9
[M+CH3COO]- 370.13430 183.0
[M+Na-2H]- 332.09512 176.0
[M]+ 311.11990 173.8
[M]- 311.12100 173.8
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.