CID 503281

Schembl9197113

Structural Information

Molecular Formula
C16H18ClNO3S2
SMILES
CC1=C(SCCS1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C
InChI
InChI=1S/C16H18ClNO3S2/c1-9(2)21-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)22-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKey
SISUUPRXIZXFDE-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-dithiine-5-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

371.04166 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04894 178.8
[M+Na]+ 394.03088 183.9
[M-H]- 370.03438 184.6
[M+NH4]+ 389.07548 192.1
[M+K]+ 410.00482 178.3
[M+H-H2O]+ 354.03892 172.8
[M+HCOO]- 416.03986 183.2
[M+CH3COO]- 430.05551 214.4
[M+Na-2H]- 392.01633 175.5
[M]+ 371.04111 182.4
[M]- 371.04221 182.4
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