CID 213268

Brn 1494255

Structural Information

Molecular Formula
C18H14N2O2S
SMILES
C1=CC=C2C(=C1)C=C(N2)SCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C18H14N2O2S/c21-17-13-6-2-3-7-14(13)18(22)20(17)9-10-23-16-11-12-5-1-4-8-15(12)19-16/h1-8,11,19H,9-10H2
InChIKey
AVXGKBALHUJOPC-UHFFFAOYSA-N
Compound name
2-[2-(1H-indol-2-ylsulfanyl)ethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0776 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08488 174.4
[M+Na]+ 345.06682 186.2
[M-H]- 321.07032 180.6
[M+NH4]+ 340.11142 192.2
[M+K]+ 361.04076 179.2
[M+H-H2O]+ 305.07486 168.0
[M+HCOO]- 367.07580 190.7
[M+CH3COO]- 381.09145 186.3
[M+Na-2H]- 343.05227 174.7
[M]+ 322.07705 179.3
[M]- 322.07815 179.3
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.