CID 3045903

Dibenzo(b,f)thiepin-1-carboxylic acid, 10,11-dihydro-8-methoxy-

Structural Information

Molecular Formula
C16H14O3S
SMILES
COC1=CC2=C(C=C1)SC3=CC=CC(=C3CC2)C(=O)O
InChI
InChI=1S/C16H14O3S/c1-19-11-6-8-14-10(9-11)5-7-12-13(16(17)18)3-2-4-15(12)20-14/h2-4,6,8-9H,5,7H2,1H3,(H,17,18)
InChIKey
OMSWMNZXNFEOGM-UHFFFAOYSA-N
Compound name
3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

286.06638 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07366 159.5
[M+Na]+ 309.05560 171.0
[M+NH4]+ 304.10020 168.0
[M+K]+ 325.02954 163.8
[M-H]- 285.05910 162.2
[M+Na-2H]- 307.04105 164.8
[M]+ 286.06583 162.5
[M]- 286.06693 162.5
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