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]+ 307.14008 170.6
[M+Na]+ 329.12202 180.2
[M-H]- 305.12552 174.4
[M+NH4]+ 324.16662 182.0
[M+K]+ 345.09596 176.6
[M+H-H2O]+ 289.13006 161.3
[M+HCOO]- 351.13100 193.0
[M+CH3COO]- 365.14665 209.9
[M+Na-2H]- 327.10747 173.7
[M]+ 306.13225 173.7
[M]- 306.13335 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.