CID 175716

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

Structural Information

Molecular Formula
C15H19ClO3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H19ClO3/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
AZMUMNJMWOABLD-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(4-chlorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

282.10226 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10954 161.8
[M+Na]+ 305.09148 168.6
[M-H]- 281.09498 164.1
[M+NH4]+ 300.13608 183.0
[M+K]+ 321.06542 168.6
[M+H-H2O]+ 265.09952 156.2
[M+HCOO]- 327.10046 165.3
[M+CH3COO]- 341.11611 172.5
[M+Na-2H]- 303.07693 176.4
[M]+ 282.10171 168.8
[M]- 282.10281 168.8
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