CID 721528

301319-86-8

Structural Information

Molecular Formula
C17H16ClNO3S
SMILES
COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H16ClNO3S/c1-22-17(21)14-12-4-2-3-5-13(12)23-16(14)19-15(20)10-6-8-11(18)9-7-10/h6-9H,2-5H2,1H3,(H,19,20)
InChIKey
IZNUTHLWDUEHJW-UHFFFAOYSA-N
Compound name
methyl 2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.05396 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06124 179.2
[M+Na]+ 372.04318 186.4
[M-H]- 348.04668 186.8
[M+NH4]+ 367.08778 196.3
[M+K]+ 388.01712 181.2
[M+H-H2O]+ 332.05122 173.7
[M+HCOO]- 394.05216 190.8
[M+CH3COO]- 408.06781 209.8
[M+Na-2H]- 370.02863 178.0
[M]+ 349.05341 183.0
[M]- 349.05451 183.0
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.