CID 3001024

Uc23

Structural Information

Molecular Formula
C16H18ClNO3S2
SMILES
CC1=C(SCCO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C
InChI
InChI=1S/C16H18ClNO3S2/c1-9(2)21-16(19)12-8-11(4-5-13(12)17)18-15(22)14-10(3)20-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,22)
InChIKey
CZDOLCFOGDUISK-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

371.04166 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04894 180.3
[M+Na]+ 394.03088 185.7
[M-H]- 370.03438 186.9
[M+NH4]+ 389.07548 192.4
[M+K]+ 410.00482 180.9
[M+H-H2O]+ 354.03892 174.3
[M+HCOO]- 416.03986 184.1
[M+CH3COO]- 430.05551 214.6
[M+Na-2H]- 392.01633 177.6
[M]+ 371.04111 184.2
[M]- 371.04221 184.2
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