CID 365256

Nsc632780

Structural Information

Molecular Formula
C17H20ClNO4S
SMILES
CC1=C(SCCO1)C(=O)N(C)C2=CC(=C(C=C2)Cl)C(=O)OC(C)C
InChI
InChI=1S/C17H20ClNO4S/c1-10(2)23-17(21)13-9-12(5-6-14(13)18)19(4)16(20)15-11(3)22-7-8-24-15/h5-6,9-10H,7-8H2,1-4H3
InChIKey
ANQVCFBUWJYKTI-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[methyl-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

369.08017 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.08745 183.0
[M+Na]+ 392.06939 188.4
[M-H]- 368.07289 191.5
[M+NH4]+ 387.11399 195.6
[M+K]+ 408.04333 186.8
[M+H-H2O]+ 352.07743 176.2
[M+HCOO]- 414.07837 192.8
[M+CH3COO]- 428.09402 218.9
[M+Na-2H]- 390.05484 180.3
[M]+ 369.07962 189.5
[M]- 369.08072 189.5
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