CID 984969

52535-71-4

Structural Information

Molecular Formula
C18H18ClNO3S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H18ClNO3S/c1-2-23-18(22)15-13-5-3-4-6-14(13)24-17(15)20-16(21)11-7-9-12(19)10-8-11/h7-10H,2-6H2,1H3,(H,20,21)
InChIKey
VEBJXARNPPZDKS-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

363.06958 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.07686 183.7
[M+Na]+ 386.05880 190.4
[M-H]- 362.06230 191.0
[M+NH4]+ 381.10340 200.2
[M+K]+ 402.03274 184.9
[M+H-H2O]+ 346.06684 177.9
[M+HCOO]- 408.06778 194.9
[M+CH3COO]- 422.08343 212.7
[M+Na-2H]- 384.04425 181.9
[M]+ 363.06903 187.8
[M]- 363.07013 187.8
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

patents stripe