CID 5278741

Chembl370605

Structural Information

Molecular Formula
C18H15NO4S
SMILES
CC1=CC=C(C=C1)OC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H15NO4S/c1-12-6-8-13(9-7-12)23-18(24)22-11-10-19-16(20)14-4-2-3-5-15(14)17(19)21/h2-9H,10-11H2,1H3
InChIKey
NNOWDAADGDDUQK-UHFFFAOYSA-N
Compound name
2-[2-(4-methylphenoxy)carbothioyloxyethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.07217 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07945 178.7
[M+Na]+ 364.06139 187.9
[M-H]- 340.06489 185.6
[M+NH4]+ 359.10599 194.5
[M+K]+ 380.03533 183.2
[M+H-H2O]+ 324.06943 171.5
[M+HCOO]- 386.07037 195.0
[M+CH3COO]- 400.08602 208.2
[M+Na-2H]- 362.04684 177.9
[M]+ 341.07162 184.7
[M]- 341.07272 184.7
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.