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

5
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

literature stripe

Patent stripe

patents stripe