CID 3055596

Dibenz(b,f)oxepin-2-acetic acid, 10,11-dihydro-8-methyl-11-oxo-

Structural Information

Molecular Formula
C17H14O4
SMILES
CC1=CC2=C(C=C1)OC3=C(C=C(C=C3)CC(=O)O)C(=O)C2
InChI
InChI=1S/C17H14O4/c1-10-2-4-15-12(6-10)9-14(18)13-7-11(8-17(19)20)3-5-16(13)21-15/h2-7H,8-9H2,1H3,(H,19,20)
InChIKey
JFLSORSNGUVQPA-UHFFFAOYSA-N
Compound name
2-(8-methyl-5-oxo-6H-benzo[b][1]benzoxepin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

282.0892 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09648 158.5
[M+Na]+ 305.07842 166.2
[M-H]- 281.08192 165.1
[M+NH4]+ 300.12302 174.0
[M+K]+ 321.05236 167.9
[M+H-H2O]+ 265.08646 154.1
[M+HCOO]- 327.08740 176.0
[M+CH3COO]- 341.10305 201.4
[M+Na-2H]- 303.06387 164.1
[M]+ 282.08865 158.4
[M]- 282.08975 158.4
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

No patent data available for this compound.