CID 16649195

1-benzoxepine-4-carboxylic acid

Structural Information

Molecular Formula
C11H8O3
SMILES
C1=CC=C2C(=C1)C=C(C=CO2)C(=O)O
InChI
InChI=1S/C11H8O3/c12-11(13)9-5-6-14-10-4-2-1-3-8(10)7-9/h1-7H,(H,12,13)
InChIKey
YUXCMLDLILCXJV-UHFFFAOYSA-N
Compound name
1-benzoxepine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

188.04735 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05463 135.7
[M+Na]+ 211.03657 147.5
[M+NH4]+ 206.08117 143.5
[M+K]+ 227.01051 143.5
[M-H]- 187.04007 138.7
[M+Na-2H]- 209.02202 142.2
[M]+ 188.04680 138.3
[M]- 188.04790 138.3
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