CID 988209

299950-97-3

Structural Information

Molecular Formula
C20H23NO4S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC3=CC=CC=C3C
InChI
InChI=1S/C20H23NO4S/c1-3-24-20(23)18-14-9-5-7-11-16(14)26-19(18)21-17(22)12-25-15-10-6-4-8-13(15)2/h4,6,8,10H,3,5,7,9,11-12H2,1-2H3,(H,21,22)
InChIKey
BMTFKRVVECHSOY-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-(2-methylphenoxy)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

373.13477 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14205 188.5
[M+Na]+ 396.12399 193.2
[M-H]- 372.12749 195.4
[M+NH4]+ 391.16859 203.5
[M+K]+ 412.09793 189.6
[M+H-H2O]+ 356.13203 181.3
[M+HCOO]- 418.13297 203.6
[M+CH3COO]- 432.14862 217.2
[M+Na-2H]- 394.10944 186.5
[M]+ 373.13422 192.4
[M]- 373.13532 192.4
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.