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

3
Patents

194.0579 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 132.7
[M+Na]+ 217.047118 138.0
[M-H]- 193.050624 138.2
[M+NH4]+ 212.091723 148.6
[M+K]+ 233.021058 142.8
[M+H-H2O]+ 177.055160 128.5
[M+HCOO]- 239.056101 150.3
[M+CH3COO]- 253.071751 181.4
[M+Na-2H]- 215.032566 141.0
[M]+ 194.05735142 130.1
[M]- 194.05844858 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