CID 213043

Iclaprim

Structural Information

Molecular Formula
C19H22N4O3
SMILES
COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC
InChI
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
InChIKey
HWJPWWYTGBZDEG-UHFFFAOYSA-N
Compound name
5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

88
References

1190
Patents

354.1692 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17648 189.1
[M+Na]+ 377.15842 199.4
[M-H]- 353.16192 197.7
[M+NH4]+ 372.20302 194.0
[M+K]+ 393.13236 194.0
[M+H-H2O]+ 337.16646 179.1
[M+HCOO]- 399.16740 208.1
[M+CH3COO]- 413.18305 198.6
[M+Na-2H]- 375.14387 191.9
[M]+ 354.16865 193.3
[M]- 354.16975 193.3
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