CID 3067921

Brn 4523856

Structural Information

Molecular Formula
C17H16O3S
SMILES
COC1=CC=CC2=C1SCC3=CC=CC=C3C2CC(=O)O
InChI
InChI=1S/C17H16O3S/c1-20-15-8-4-7-13-14(9-16(18)19)12-6-3-2-5-11(12)10-21-17(13)15/h2-8,14H,9-10H2,1H3,(H,18,19)
InChIKey
QKPSDEQAFUFFKQ-UHFFFAOYSA-N
Compound name
2-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.082 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08928 163.7
[M+Na]+ 323.07122 175.0
[M+NH4]+ 318.11582 172.1
[M+K]+ 339.04516 167.6
[M-H]- 299.07472 166.4
[M+Na-2H]- 321.05667 168.8
[M]+ 300.08145 166.7
[M]- 300.08255 166.7
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.