CID 53708627

33632-74-5

Structural Information

Molecular Formula
C10H10O4
SMILES
C1COC2=CC=CC=C2OC1C(=O)O
InChI
InChI=1S/C10H10O4/c11-10(12)9-5-6-13-7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H,11,12)
InChIKey
BYYFEADAQZCIGM-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,5-benzodioxepine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

194.0579 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06518 132.7
[M+Na]+ 217.04712 138.0
[M-H]- 193.05062 138.2
[M+NH4]+ 212.09172 148.6
[M+K]+ 233.02106 142.8
[M+H-H2O]+ 177.05516 128.5
[M+HCOO]- 239.05610 150.3
[M+CH3COO]- 253.07175 181.4
[M+Na-2H]- 215.03257 141.0
[M]+ 194.05735 130.1
[M]- 194.05845 130.1
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