CID 44362947

Trimethoprim impurity c

Structural Information

Molecular Formula
C14H18N4O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(C2=CN=C(N=C2N)N)O
InChI
InChI=1S/C14H18N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6,11,19H,1-3H3,(H4,15,16,17,18)
InChIKey
ZQRSRBQVQNNQKD-UHFFFAOYSA-N
Compound name
(2,4-diaminopyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

306.1328 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14008 171.1
[M+Na]+ 329.12202 179.3
[M-H]- 305.12552 174.1
[M+NH4]+ 324.16662 182.0
[M+K]+ 345.09596 176.6
[M+H-H2O]+ 289.13006 161.8
[M+HCOO]- 351.13100 191.8
[M+CH3COO]- 365.14665 209.7
[M+Na-2H]- 327.10747 172.9
[M]+ 306.13225 173.0
[M]- 306.13335 173.0
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

patents stripe