CID 175727

Orthobenzoic acid, m-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(=CC=C3)Cl
InChI
InChI=1S/C15H19ClO3/c1-13(2,3)14-8-17-15(18-9-14,19-10-14)11-5-4-6-12(16)7-11/h4-7H,8-10H2,1-3H3
InChIKey
CJSUGMZESIMYHO-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(3-chlorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.