CID 175731

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

Structural Information

Molecular Formula
C15H19BrO3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C15H19BrO3/c1-13(2,3)14-8-17-15(18-9-14,19-10-14)11-4-6-12(16)7-5-11/h4-7H,8-10H2,1-3H3
InChIKey
WVJTXFQAOGLCIC-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

326.05176 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.05904 169.0
[M+Na]+ 349.04098 177.2
[M-H]- 325.04448 173.5
[M+NH4]+ 344.08558 190.7
[M+K]+ 365.01492 171.6
[M+H-H2O]+ 309.04902 169.1
[M+HCOO]- 371.04996 175.1
[M+CH3COO]- 385.06561 180.7
[M+Na-2H]- 347.02643 183.8
[M]+ 326.05121 191.7
[M]- 326.05231 191.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe