CID 54717451

Schembl13917421

Structural Information

Molecular Formula
C18H21N3O5S
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3S(=O)C)C
InChI
InChI=1S/C18H21N3O5S/c1-18(2)17-20-13(14(22)16(24)21(17)8-9-26-18)15(23)19-10-11-6-4-5-7-12(11)27(3)25/h4-7,22H,8-10H2,1-3H3,(H,19,23)
InChIKey
XNMHEVUGUXCZCF-UHFFFAOYSA-N
Compound name
3-hydroxy-9,9-dimethyl-N-[(2-methylsulfinylphenyl)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

391.12018 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12746 187.8
[M+Na]+ 414.10940 195.6
[M-H]- 390.11290 192.1
[M+NH4]+ 409.15400 197.6
[M+K]+ 430.08334 192.5
[M+H-H2O]+ 374.11744 179.5
[M+HCOO]- 436.11838 198.0
[M+CH3COO]- 450.13403 219.8
[M+Na-2H]- 412.09485 190.0
[M]+ 391.11963 191.7
[M]- 391.12073 191.7
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