CID 3078925

123226-56-2

Structural Information

Molecular Formula
C21H19NO5S3
SMILES
C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)O)SCCNS(=O)(=O)C4=CC=CS4
InChI
InChI=1S/C21H19NO5S3/c23-21(24)14-7-8-18-17(12-14)20(16-5-2-1-4-15(16)13-27-18)29-11-9-22-30(25,26)19-6-3-10-28-19/h1-8,10,12,20,22H,9,11,13H2,(H,23,24)
InChIKey
FWAIMJFFTBLKLA-UHFFFAOYSA-N
Compound name
11-[2-(thiophen-2-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

461.04254 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.04982 211.9
[M+Na]+ 484.03176 215.5
[M-H]- 460.03526 218.0
[M+NH4]+ 479.07636 221.0
[M+K]+ 500.00570 214.9
[M+H-H2O]+ 444.03980 207.8
[M+HCOO]- 506.04074 214.8
[M+CH3COO]- 520.05639 217.8
[M+Na-2H]- 482.01721 214.3
[M]+ 461.04199 212.7
[M]- 461.04309 212.7
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

patents stripe