CID 5578

Trimethoprim

Structural Information

Molecular Formula
C14H18N4O3
SMILES
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKey
IEDVJHCEMCRBQM-UHFFFAOYSA-N
Compound name
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

8376
References

77937
Patents

290.13788 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.14516 168.2
[M+Na]+ 313.12710 177.3
[M-H]- 289.13060 172.4
[M+NH4]+ 308.17170 180.6
[M+K]+ 329.10104 174.1
[M+H-H2O]+ 273.13514 158.6
[M+HCOO]- 335.13608 191.2
[M+CH3COO]- 349.15173 208.6
[M+Na-2H]- 311.11255 171.4
[M]+ 290.13733 171.1
[M]- 290.13843 171.1
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

No patent data available for this compound.