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 165.4
[M+Na]+ 323.07122 171.2
[M-H]- 299.07472 170.4
[M+NH4]+ 318.11582 181.5
[M+K]+ 339.04516 171.5
[M+H-H2O]+ 283.07926 161.1
[M+HCOO]- 345.08020 178.3
[M+CH3COO]- 359.09585 175.8
[M+Na-2H]- 321.05667 168.4
[M]+ 300.08145 165.6
[M]- 300.08255 165.6
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

patents stripe