CID 2776383

20825-89-2

Structural Information

Molecular Formula
C10H10O4
SMILES
C1COC2=C(C=C(C=C2)C(=O)O)OC1
InChI
InChI=1S/C10H10O4/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2,(H,11,12)
InChIKey
MQSSBVLREFSMDP-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

117
Patents

194.0579 Da
Monoisotopic Mass

0.7
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

literature stripe

Patent stripe

patents stripe