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]+ 323.084876 174.4
[M+Na]+ 345.066818 186.2
[M-H]- 321.070324 180.6
[M+NH4]+ 340.111423 192.2
[M+K]+ 361.040758 179.2
[M+H-H2O]+ 305.074860 168.0
[M+HCOO]- 367.075801 190.7
[M+CH3COO]- 381.091451 186.3
[M+Na-2H]- 343.052266 174.7
[M]+ 322.07705142 179.3
[M]- 322.07814858 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.