CID 3002374

Isopropyl 2-chloro-5-[(3-methyl-5,6-dihydro-1,4-dithiin-2-carbothionyl)amino]benzoate

Structural Information

Molecular Formula
C16H20ClNO2S3
SMILES
CC1=C(SCCS1)C(=S)NC2=CC(=C(C=C2)Cl)C(O)OC(C)C
InChI
InChI=1S/C16H20ClNO2S3/c1-9(2)20-16(19)12-8-11(4-5-13(12)17)18-15(21)14-10(3)22-6-7-23-14/h4-5,8-9,16,19H,6-7H2,1-3H3,(H,18,21)
InChIKey
KEYWEFWDXWYWNI-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[hydroxy(propan-2-yloxy)methyl]phenyl]-6-methyl-2,3-dihydro-1,4-dithiine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.0345 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.04178 178.1
[M+Na]+ 412.02372 182.0
[M-H]- 388.02722 181.2
[M+NH4]+ 407.06832 189.7
[M+K]+ 427.99766 173.7
[M+H-H2O]+ 372.03176 172.7
[M+HCOO]- 434.03270 174.8
[M+CH3COO]- 448.04835 216.0
[M+Na-2H]- 410.00917 174.7
[M]+ 389.03395 178.5
[M]- 389.03505 178.5
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

No patent data available for this compound.