CID 320799

Mls003115390

Structural Information

Molecular Formula
C17H19NO2S2
SMILES
CCC1=C(C(=CC=C1)CC)N2C(=O)C3=C(C2=O)SCCCS3
InChI
InChI=1S/C17H19NO2S2/c1-3-11-7-5-8-12(4-2)13(11)18-16(19)14-15(17(18)20)22-10-6-9-21-14/h5,7-8H,3-4,6,9-10H2,1-2H3
InChIKey
VNHVRCBHLQCRPL-UHFFFAOYSA-N
Compound name
7-(2,6-diethylphenyl)-3,4-dihydro-2H-[1,4]dithiepino[2,3-c]pyrrole-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

333.08572 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09300 178.8
[M+Na]+ 356.07494 185.0
[M-H]- 332.07844 185.5
[M+NH4]+ 351.11954 194.0
[M+K]+ 372.04888 183.6
[M+H-H2O]+ 316.08298 173.0
[M+HCOO]- 378.08392 187.0
[M+CH3COO]- 392.09957 188.2
[M+Na-2H]- 354.06039 174.3
[M]+ 333.08517 178.1
[M]- 333.08627 178.1
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.