CID 175732

Orthobenzoic acid, p-bromo-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol

Structural Information

Molecular Formula
C17H21BrO3
SMILES
C1CCC(CC1)C23COC(OC2)(OC3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C17H21BrO3/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/h6-9,13H,1-5,10-12H2
InChIKey
UCCKBKIZMIWJHE-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

352.0674 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07468 171.2
[M+Na]+ 375.05662 176.4
[M-H]- 351.06012 177.3
[M+NH4]+ 370.10122 190.8
[M+K]+ 391.03056 170.6
[M+H-H2O]+ 335.06466 169.1
[M+HCOO]- 397.06560 175.5
[M+CH3COO]- 411.08125 181.4
[M+Na-2H]- 373.04207 182.8
[M]+ 352.06685 188.4
[M]- 352.06795 188.4
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