CID 51710

Oxmetidine

Structural Information

Molecular Formula
C19H21N5O3S
SMILES
CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKey
YTBDPHYVGACIPC-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

78
References

466
Patents

399.1365 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14378 192.8
[M+Na]+ 422.12572 204.9
[M+NH4]+ 417.17032 197.9
[M+K]+ 438.09966 201.1
[M-H]- 398.12922 198.1
[M+Na-2H]- 420.11117 196.6
[M]+ 399.13595 196.2
[M]- 399.13705 196.2
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