CID 15955348

Benzo[b]thiophene-3-carboxylic acid, 2-[[[[(4-chloro-2-thienyl)sulfonyl]amino]carbonyl]amino]-4,5,6,7-tetrahydro-, ethyl ester

Structural Information

Molecular Formula
C16H17ClN2O5S3
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)C3=CC(=CS3)Cl
InChI
InChI=1S/C16H17ClN2O5S3/c1-2-24-15(20)13-10-5-3-4-6-11(10)26-14(13)18-16(21)19-27(22,23)12-7-9(17)8-25-12/h7-8H,2-6H2,1H3,(H2,18,19,21)
InChIKey
ZDJCIRDOPCFBOF-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-chlorothiophen-2-yl)sulfonylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.9988 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.00608 202.8
[M+Na]+ 470.98802 209.9
[M-H]- 446.99152 209.5
[M+NH4]+ 466.03262 217.2
[M+K]+ 486.96196 203.7
[M+H-H2O]+ 430.99606 199.7
[M+HCOO]- 492.99700 205.9
[M+CH3COO]- 507.01265 222.8
[M+Na-2H]- 468.97347 203.4
[M]+ 447.99825 209.2
[M]- 447.99935 209.2
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.