CID 5278661

Chembl191655

Structural Information

Molecular Formula
C17H14N2O3S
SMILES
C1=CC=C(C=C1)NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H14N2O3S/c20-15-13-8-4-5-9-14(13)16(21)19(15)10-11-22-17(23)18-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,23)
InChIKey
YCHPZOJZBVTAMJ-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.0725 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07978 174.4
[M+Na]+ 349.06172 182.5
[M-H]- 325.06522 180.9
[M+NH4]+ 344.10632 190.2
[M+K]+ 365.03566 177.2
[M+H-H2O]+ 309.06976 166.8
[M+HCOO]- 371.07070 191.8
[M+CH3COO]- 385.08635 206.9
[M+Na-2H]- 347.04717 175.4
[M]+ 326.07195 177.6
[M]- 326.07305 177.6
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

No patent data available for this compound.