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

21
Patents

188.04735 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.054626 132.2
[M+Na]+ 211.036568 139.1
[M-H]- 187.040074 137.8
[M+NH4]+ 206.081173 149.9
[M+K]+ 227.010508 142.3
[M+H-H2O]+ 171.044610 128.3
[M+HCOO]- 233.045551 153.0
[M+CH3COO]- 247.061201 181.3
[M+Na-2H]- 209.022016 141.0
[M]+ 188.04680142 130.8
[M]- 188.04789858 130.8
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