CID 54100731

Naidlbxxpcudgf-uhfffaoysa-n

Structural Information

Molecular Formula
C16H12O4
SMILES
COC(=O)C=C1C2=CC=CC=C2OC3=CC=CC=C3O1
InChI
InChI=1S/C16H12O4/c1-18-16(17)10-15-11-6-2-3-7-12(11)19-13-8-4-5-9-14(13)20-15/h2-10H,1H3
InChIKey
NAIDLBXXPCUDGF-UHFFFAOYSA-N
Compound name
methyl 2-benzo[b][1,4]benzodioxepin-6-ylideneacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

268.07355 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.080826 154.0
[M+Na]+ 291.062768 161.3
[M-H]- 267.066274 162.1
[M+NH4]+ 286.107373 169.1
[M+K]+ 307.036708 164.3
[M+H-H2O]+ 251.070810 149.3
[M+HCOO]- 313.071751 172.6
[M+CH3COO]- 327.087401 166.5
[M+Na-2H]- 289.048216 162.5
[M]+ 268.07300142 154.9
[M]- 268.07409858 154.9
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

patents stripe