CID 41868

Brn 3983495

Structural Information

Molecular Formula
C17H14O4
SMILES
CC(C1=CC2=C(C=C1)OCC3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C17H14O4/c1-10(17(19)20)11-6-7-15-14(8-11)16(18)13-5-3-2-4-12(13)9-21-15/h2-8,10H,9H2,1H3,(H,19,20)
InChIKey
BUQVRUQZFSMMIL-UHFFFAOYSA-N
Compound name
2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
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 161.1
[M+Na]+ 305.07842 172.5
[M+NH4]+ 300.12302 168.1
[M+K]+ 321.05236 168.3
[M-H]- 281.08192 164.0
[M+Na-2H]- 303.06387 165.2
[M]+ 282.08865 163.5
[M]- 282.08975 163.5
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