CID 1368296

Brn 4205127

Structural Information

Molecular Formula
C19H22N2O2S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C19H22N2O2S2/c1-2-23-18(22)16-14-11-7-4-8-12-15(14)25-17(16)21-19(24)20-13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H2,20,21,24)
InChIKey
KDFGYUFFWXLHOI-UHFFFAOYSA-N
Compound name
ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

374.11227 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11955 191.4
[M+Na]+ 397.10149 193.1
[M-H]- 373.10499 198.2
[M+NH4]+ 392.14609 204.8
[M+K]+ 413.07543 192.5
[M+H-H2O]+ 357.10953 185.1
[M+HCOO]- 419.11047 201.2
[M+CH3COO]- 433.12612 198.8
[M+Na-2H]- 395.08694 188.9
[M]+ 374.11172 188.5
[M]- 374.11282 188.5
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.