CID 1385

1-methyl ethyl 1-chloro-5-[[(5,6dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]benzoate

Structural Information

Molecular Formula
C16H18ClNO4S
SMILES
CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C
InChI
InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKey
FMQGUMRNTBJHEA-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

21
Patents

355.0645 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07178 179.2
[M+Na]+ 378.05372 184.9
[M-H]- 354.05722 186.4
[M+NH4]+ 373.09832 191.8
[M+K]+ 394.02766 182.1
[M+H-H2O]+ 338.06176 172.7
[M+HCOO]- 400.06270 188.8
[M+CH3COO]- 414.07835 212.6
[M+Na-2H]- 376.03917 177.5
[M]+ 355.06395 184.1
[M]- 355.06505 184.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe