CID 41448

Isoxepac

Structural Information

Molecular Formula
C16H12O4
SMILES
C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O
InChI
InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)
InChIKey
QFGMXJOBTNZHEL-UHFFFAOYSA-N
Compound name
2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

16110
Patents

268.07355 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08083 154.0
[M+Na]+ 291.06277 161.3
[M-H]- 267.06627 160.4
[M+NH4]+ 286.10737 169.8
[M+K]+ 307.03671 163.1
[M+H-H2O]+ 251.07081 149.7
[M+HCOO]- 313.07175 171.9
[M+CH3COO]- 327.08740 166.0
[M+Na-2H]- 289.04822 160.8
[M]+ 268.07300 153.2
[M]- 268.07410 153.2
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