CID 54717463

Schembl13917449

Structural Information

Molecular Formula
C19H19N3O4S
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC4=C3SC=C4)C
InChI
InChI=1S/C19H19N3O4S/c1-19(2)18-21-13(14(23)17(25)22(18)7-8-26-19)16(24)20-10-12-5-3-4-11-6-9-27-15(11)12/h3-6,9,23H,7-8,10H2,1-2H3,(H,20,24)
InChIKey
QHIPCVUVIPKJAE-UHFFFAOYSA-N
Compound name
N-(1-benzothiophen-7-ylmethyl)-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

385.10962 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.11690 186.7
[M+Na]+ 408.09884 197.0
[M-H]- 384.10234 192.8
[M+NH4]+ 403.14344 200.1
[M+K]+ 424.07278 192.7
[M+H-H2O]+ 368.10688 179.2
[M+HCOO]- 430.10782 199.5
[M+CH3COO]- 444.12347 197.0
[M+Na-2H]- 406.08429 190.4
[M]+ 385.10907 192.2
[M]- 385.11017 192.2
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

patents stripe