CID 984883

Methyl 2-{[(2,4-dichlorophenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C18H17Cl2NO4S
SMILES
COC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H17Cl2NO4S/c1-24-18(23)16-11-4-2-3-5-14(11)26-17(16)21-15(22)9-25-13-7-6-10(19)8-12(13)20/h6-8H,2-5,9H2,1H3,(H,21,22)
InChIKey
ADCPRELOHXPRLZ-UHFFFAOYSA-N
Compound name
methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.02554 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.03282 191.6
[M+Na]+ 436.01476 199.2
[M-H]- 412.01826 198.8
[M+NH4]+ 431.05936 206.8
[M+K]+ 451.98870 193.6
[M+H-H2O]+ 396.02280 186.9
[M+HCOO]- 458.02374 198.1
[M+CH3COO]- 472.03939 220.1
[M+Na-2H]- 434.00021 189.1
[M]+ 413.02499 198.8
[M]- 413.02609 198.8
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.