CID 465812

Schembl9196863

Structural Information

Molecular Formula
C18H22ClNO4S
SMILES
CCCCCOC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OCCS2)C)Cl
InChI
InChI=1S/C18H22ClNO4S/c1-3-4-5-8-24-18(22)14-11-13(6-7-15(14)19)20-17(21)16-12(2)23-9-10-25-16/h6-7,11H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKey
XCFKOYCFQVTTSZ-UHFFFAOYSA-N
Compound name
pentyl 2-chloro-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

12
Patents

383.0958 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10308 188.6
[M+Na]+ 406.08502 193.7
[M-H]- 382.08852 195.3
[M+NH4]+ 401.12962 200.1
[M+K]+ 422.05896 189.9
[M+H-H2O]+ 366.09306 181.5
[M+HCOO]- 428.09400 198.5
[M+CH3COO]- 442.10965 217.5
[M+Na-2H]- 404.07047 186.9
[M]+ 383.09525 194.6
[M]- 383.09635 194.6
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