CID 3060340

Brn 5121018

Structural Information

Molecular Formula
C18H19NO4S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3)C(=O)OCCO
InChI
InChI=1S/C18H19NO4S/c20-10-11-23-18(22)15-13-8-4-5-9-14(13)24-17(15)19-16(21)12-6-2-1-3-7-12/h1-3,6-7,20H,4-5,8-11H2,(H,19,21)
InChIKey
LHAGCJBAMZESHA-UHFFFAOYSA-N
Compound name
2-hydroxyethyl 2-benzamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1035 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.110776 179.1
[M+Na]+ 368.092718 183.5
[M-H]- 344.096224 184.6
[M+NH4]+ 363.137323 194.3
[M+K]+ 384.066658 179.4
[M+H-H2O]+ 328.100760 172.4
[M+HCOO]- 390.101701 193.5
[M+CH3COO]- 404.117351 207.8
[M+Na-2H]- 366.078166 178.5
[M]+ 345.10295142 180.1
[M]- 345.10404858 180.1
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.