CID 175714

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

Structural Information

Molecular Formula
C15H19ClO3
SMILES
CCCCC12COC(OC1)(OC2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H19ClO3/c1-2-3-8-14-9-17-15(18-10-14,19-11-14)12-4-6-13(16)7-5-12/h4-7H,2-3,8-11H2,1H3
InChIKey
FVPOTPXWFCCIHG-UHFFFAOYSA-N
Compound name
4-butyl-1-(4-chlorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

282.10226 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10954 159.8
[M+Na]+ 305.09148 166.1
[M-H]- 281.09498 161.7
[M+NH4]+ 300.13608 180.7
[M+K]+ 321.06542 165.5
[M+H-H2O]+ 265.09952 153.3
[M+HCOO]- 327.10046 164.8
[M+CH3COO]- 341.11611 170.3
[M+Na-2H]- 303.07693 173.4
[M]+ 282.10171 167.1
[M]- 282.10281 167.1
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