CID 54369

Piritrexim

Structural Information

Molecular Formula
C17H19N5O2
SMILES
CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)OC)OC)N)N
InChI
InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
InChIKey
VJXSSYDSOJBUAV-UHFFFAOYSA-N
Compound name
6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

147
References

17008
Patents

325.15387 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.161146 180.9
[M+Na]+ 348.143088 191.2
[M-H]- 324.146594 184.7
[M+NH4]+ 343.187693 191.6
[M+K]+ 364.117028 185.6
[M+H-H2O]+ 308.151130 170.4
[M+HCOO]- 370.152071 200.9
[M+CH3COO]- 384.167721 217.2
[M+Na-2H]- 346.128536 185.1
[M]+ 325.15332142 183.1
[M]- 325.15441858 183.1
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