CID 108750

55687-46-2

Structural Information

Molecular Formula
C17H22N4O4
SMILES
CC(C)OC(=O)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C17H22N4O4/c1-9(2)25-16(22)14-12(23-3)6-10(7-13(14)24-4)5-11-8-20-17(19)21-15(11)18/h6-9H,5H2,1-4H3,(H4,18,19,20,21)
InChIKey
FLEXBPIGXXHGPR-UHFFFAOYSA-N
Compound name
propan-2-yl 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

346.1641 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17138 183.6
[M+Na]+ 369.15332 190.9
[M-H]- 345.15682 187.5
[M+NH4]+ 364.19792 193.4
[M+K]+ 385.12726 188.4
[M+H-H2O]+ 329.16136 173.7
[M+HCOO]- 391.16230 204.0
[M+CH3COO]- 405.17795 220.3
[M+Na-2H]- 367.13877 183.1
[M]+ 346.16355 186.9
[M]- 346.16465 186.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe