CID 360981

Nsc623712

Structural Information

Molecular Formula
C21H15ClO3
SMILES
C1=CC=C(C=C1)C23C(C4=CC=CC=C4C(O2)(OO3)C5=CC=CC=C5)Cl
InChI
InChI=1S/C21H15ClO3/c22-19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)23-21(19,25-24-20)16-11-5-2-6-12-16/h1-14,19H
InChIKey
OOWNMAQQRZZARS-UHFFFAOYSA-N
Compound name
8-chloro-1,9-diphenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.07098 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07826 179.5
[M+Na]+ 373.06020 189.8
[M-H]- 349.06370 191.5
[M+NH4]+ 368.10480 197.0
[M+K]+ 389.03414 186.8
[M+H-H2O]+ 333.06824 171.2
[M+HCOO]- 395.06918 191.7
[M+CH3COO]- 409.08483 191.4
[M+Na-2H]- 371.04565 187.8
[M]+ 350.07043 184.0
[M]- 350.07153 184.0
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.