CID 175712

Orthoformic acid, p-chloro-, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol

Structural Information

Molecular Formula
C14H17ClO3
SMILES
CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H17ClO3/c1-2-7-13-8-16-14(17-9-13,18-10-13)11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3
InChIKey
RPRLUXNCQZHJGV-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

268.0866 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.093876 155.1
[M+Na]+ 291.075818 161.8
[M-H]- 267.079324 157.2
[M+NH4]+ 286.120423 176.6
[M+K]+ 307.049758 161.5
[M+H-H2O]+ 251.083860 148.8
[M+HCOO]- 313.084801 160.4
[M+CH3COO]- 327.100451 166.0
[M+Na-2H]- 289.061266 169.2
[M]+ 268.08605142 162.1
[M]- 268.08714858 162.1
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