CID 175719

Orthobenzoic acid, p-chloro-, cyclic ester with 2-(hydroxymethyl)-2-phenyl-1,3-propanediol

Structural Information

Molecular Formula
C17H15ClO3
SMILES
C1C2(COC(O1)(OC2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C17H15ClO3/c18-15-8-6-14(7-9-15)17-19-10-16(11-20-17,12-21-17)13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKey
LFEOXTMROFPMPO-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

302.07098 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07826 160.7
[M+Na]+ 325.06020 167.6
[M-H]- 301.06370 165.9
[M+NH4]+ 320.10480 180.2
[M+K]+ 341.03414 166.6
[M+H-H2O]+ 285.06824 152.0
[M+HCOO]- 347.06918 166.5
[M+CH3COO]- 361.08483 171.4
[M+Na-2H]- 323.04565 174.9
[M]+ 302.07043 166.3
[M]- 302.07153 166.3
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