CID 206174

Brn 1387152

Structural Information

Molecular Formula
C16H14O3S
SMILES
C1C2=CC=CC=C2CS(=O)C3=C1C=C(C=C3)CC(=O)O
InChI
InChI=1S/C16H14O3S/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-20(15)19/h1-7H,8-10H2,(H,17,18)
InChIKey
XWYRSTXXNZMJDU-UHFFFAOYSA-N
Compound name
2-(5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.06638 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07366 160.8
[M+Na]+ 309.05560 167.3
[M-H]- 285.05910 166.0
[M+NH4]+ 304.10020 177.4
[M+K]+ 325.02954 167.3
[M+H-H2O]+ 269.06364 156.8
[M+HCOO]- 331.06458 174.2
[M+CH3COO]- 345.08023 171.7
[M+Na-2H]- 307.04105 164.2
[M]+ 286.06583 160.1
[M]- 286.06693 160.1
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.