CID 41533

Dd-3305

Structural Information

Molecular Formula
C17H14O4
SMILES
CC(C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3CO2)C(=O)O
InChI
InChI=1S/C17H14O4/c1-10(17(19)20)11-6-7-14-15(8-11)21-9-12-4-2-3-5-13(12)16(14)18/h2-8,10H,9H2,1H3,(H,19,20)
InChIKey
ZLHKCAHRTBIOOR-UHFFFAOYSA-N
Compound name
2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

282.0892 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09648 157.9
[M+Na]+ 305.07842 164.6
[M-H]- 281.08192 164.2
[M+NH4]+ 300.12302 173.1
[M+K]+ 321.05236 166.7
[M+H-H2O]+ 265.08646 153.6
[M+HCOO]- 327.08740 174.6
[M+CH3COO]- 341.10305 201.1
[M+Na-2H]- 303.06387 163.2
[M]+ 282.08865 156.9
[M]- 282.08975 156.9
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