CID 362653

Nsc626868

Structural Information

Molecular Formula
C14H10O4
SMILES
CC1=CC2=C(C(=O)C3=CC=CC=C3C2=O)OCO1
InChI
InChI=1S/C14H10O4/c1-8-6-11-12(15)9-4-2-3-5-10(9)13(16)14(11)18-7-17-8/h2-6H,7H2,1H3
InChIKey
BKFZQMIRRZGNCG-UHFFFAOYSA-N
Compound name
4-methylbenzo[h][1,3]benzodioxepine-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.0579 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06518 145.3
[M+Na]+ 265.04712 154.3
[M-H]- 241.05062 153.9
[M+NH4]+ 260.09172 161.8
[M+K]+ 281.02106 157.4
[M+H-H2O]+ 225.05516 141.1
[M+HCOO]- 287.05610 164.0
[M+CH3COO]- 301.07175 158.8
[M+Na-2H]- 263.03257 153.8
[M]+ 242.05735 145.8
[M]- 242.05845 145.8
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.