CID 2775652

175136-33-1

Structural Information

Molecular Formula
C13H14O5
SMILES
C1COC2=C(C=C(C=C2)C(=O)CCC(=O)O)OC1
InChI
InChI=1S/C13H14O5/c14-10(3-5-13(15)16)9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8H,1,3,5-7H2,(H,15,16)
InChIKey
RQYNFIARXFWNDM-UHFFFAOYSA-N
Compound name
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

9
Patents

250.08412 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09140 148.0
[M+Na]+ 273.07334 151.9
[M-H]- 249.07684 153.1
[M+NH4]+ 268.11794 161.5
[M+K]+ 289.04728 156.9
[M+H-H2O]+ 233.08138 143.1
[M+HCOO]- 295.08232 164.0
[M+CH3COO]- 309.09797 192.1
[M+Na-2H]- 271.05879 153.6
[M]+ 250.08357 146.5
[M]- 250.08467 146.5
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