CID 465815

Schembl9197895

Structural Information

Molecular Formula
C17H21NO4S
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=C(OCCS2)C)C(=O)OC(C)C
InChI
InChI=1S/C17H21NO4S/c1-10(2)22-17(20)14-9-13(6-5-11(14)3)18-16(19)15-12(4)21-7-8-23-15/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)
InChIKey
XQUDYUYGHMIIGQ-UHFFFAOYSA-N
Compound name
propan-2-yl 2-methyl-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

335.11914 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12642 178.5
[M+Na]+ 358.10836 183.1
[M-H]- 334.11186 185.4
[M+NH4]+ 353.15296 190.9
[M+K]+ 374.08230 181.6
[M+H-H2O]+ 318.11640 170.7
[M+HCOO]- 380.11734 192.1
[M+CH3COO]- 394.13299 212.0
[M+Na-2H]- 356.09381 176.5
[M]+ 335.11859 181.4
[M]- 335.11969 181.4
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