CID 3437264

618079-09-7

Structural Information

Molecular Formula
C22H26N2O5S2
SMILES
CC1=CC=CC=C1OCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NC4CCS(=O)(=O)C4
InChI
InChI=1S/C22H26N2O5S2/c1-14-6-2-4-8-17(14)29-12-19(25)24-22-20(16-7-3-5-9-18(16)30-22)21(26)23-15-10-11-31(27,28)13-15/h2,4,6,8,15H,3,5,7,9-13H2,1H3,(H,23,26)(H,24,25)
InChIKey
GJHLROAKQWHFSJ-UHFFFAOYSA-N
Compound name
N-(1,1-dioxothiolan-3-yl)-2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.12833 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.13561 205.6
[M+Na]+ 485.11755 209.8
[M-H]- 461.12105 214.6
[M+NH4]+ 480.16215 220.1
[M+K]+ 501.09149 205.3
[M+H-H2O]+ 445.12559 200.5
[M+HCOO]- 507.12653 215.6
[M+CH3COO]- 521.14218 230.6
[M+Na-2H]- 483.10300 203.7
[M]+ 462.12778 207.8
[M]- 462.12888 207.8
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.