CID 54679970

Schembl5013900

Structural Information

Molecular Formula
C18H21N3O6S
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3S(=O)(=O)C)C
InChI
InChI=1S/C18H21N3O6S/c1-18(2)17-20-13(14(22)16(24)21(17)8-9-27-18)15(23)19-10-11-6-4-5-7-12(11)28(3,25)26/h4-7,22H,8-10H2,1-3H3,(H,19,23)
InChIKey
KATSFXHQLOKKKZ-UHFFFAOYSA-N
Compound name
3-hydroxy-9,9-dimethyl-N-[(2-methylsulfonylphenyl)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

15
Patents

407.1151 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12238 191.2
[M+Na]+ 430.10432 199.5
[M-H]- 406.10782 195.7
[M+NH4]+ 425.14892 200.3
[M+K]+ 446.07826 196.7
[M+H-H2O]+ 390.11236 183.2
[M+HCOO]- 452.11330 201.2
[M+CH3COO]- 466.12895 221.1
[M+Na-2H]- 428.08977 196.1
[M]+ 407.11455 195.9
[M]- 407.11565 195.9
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