CID 5278742

Chembl364503

Structural Information

Molecular Formula
C17H12ClNO4S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClNO4S/c18-11-5-7-12(8-6-11)23-17(24)22-10-9-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8H,9-10H2
InChIKey
HXYXHBBAIDETPD-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenoxy)carbothioyloxyethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.01755 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.02483 180.6
[M+Na]+ 384.00677 191.0
[M-H]- 360.01027 187.7
[M+NH4]+ 379.05137 196.5
[M+K]+ 399.98071 185.1
[M+H-H2O]+ 344.01481 174.3
[M+HCOO]- 406.01575 192.7
[M+CH3COO]- 420.03140 208.8
[M+Na-2H]- 381.99222 180.0
[M]+ 361.01700 188.4
[M]- 361.01810 188.4
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.