CID 54717468

Schembl13917457

Structural Information

Molecular Formula
C18H21N3O4S
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=C(C=C3)SC)C
InChI
InChI=1S/C18H21N3O4S/c1-18(2)17-20-13(14(22)16(24)21(17)8-9-25-18)15(23)19-10-11-4-6-12(26-3)7-5-11/h4-7,22H,8-10H2,1-3H3,(H,19,23)
InChIKey
YXIGSDZSTCIARR-UHFFFAOYSA-N
Compound name
3-hydroxy-9,9-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-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

375.12527 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13255 185.8
[M+Na]+ 398.11449 194.0
[M-H]- 374.11799 190.1
[M+NH4]+ 393.15909 196.6
[M+K]+ 414.08843 190.2
[M+H-H2O]+ 358.12253 177.3
[M+HCOO]- 420.12347 196.7
[M+CH3COO]- 434.13912 217.0
[M+Na-2H]- 396.09994 188.7
[M]+ 375.12472 189.5
[M]- 375.12582 189.5
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