CID 3043549

55687-47-3

Structural Information

Molecular Formula
C18H24N4O4
SMILES
CCCCOC(=O)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C18H24N4O4/c1-4-5-6-26-17(23)15-13(24-2)8-11(9-14(15)25-3)7-12-10-21-18(20)22-16(12)19/h8-10H,4-7H2,1-3H3,(H4,19,20,21,22)
InChIKey
NOWKJMQWBNFXIP-UHFFFAOYSA-N
Compound name
butyl 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

360.17975 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.187026 187.8
[M+Na]+ 383.168968 195.0
[M-H]- 359.172474 191.5
[M+NH4]+ 378.213573 197.1
[M+K]+ 399.142908 191.6
[M+H-H2O]+ 343.177010 177.5
[M+HCOO]- 405.177951 208.8
[M+CH3COO]- 419.193601 222.3
[M+Na-2H]- 381.154416 188.0
[M]+ 360.17920142 192.1
[M]- 360.18029858 192.1
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