CID 5244071

Trimethoprim n-oxide

Structural Information

Molecular Formula
C14H18N4O4
SMILES
COC1=CC(=CC(=C1OC)OC)CC2=CN(C(=N)N=C2N)O
InChI
InChI=1S/C14H18N4O4/c1-20-10-5-8(6-11(21-2)12(10)22-3)4-9-7-18(19)14(16)17-13(9)15/h5-7,19H,4H2,1-3H3,(H3,15,16,17)
InChIKey
XAYZHNKZSZREPH-UHFFFAOYSA-N
Compound name
1-hydroxy-2-imino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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]+ 307.140076 170.6
[M+Na]+ 329.122018 180.2
[M-H]- 305.125524 174.4
[M+NH4]+ 324.166623 182.0
[M+K]+ 345.095958 176.6
[M+H-H2O]+ 289.130060 161.3
[M+HCOO]- 351.131001 193.0
[M+CH3COO]- 365.146651 209.9
[M+Na-2H]- 327.107466 173.7
[M]+ 306.13225142 173.7
[M]- 306.13334858 173.7
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

No patent data available for this compound.