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

6
Patents

268.0866 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09388 155.1
[M+Na]+ 291.07582 161.8
[M-H]- 267.07932 157.2
[M+NH4]+ 286.12042 176.6
[M+K]+ 307.04976 161.5
[M+H-H2O]+ 251.08386 148.8
[M+HCOO]- 313.08480 160.4
[M+CH3COO]- 327.10045 166.0
[M+Na-2H]- 289.06127 169.2
[M]+ 268.08605 162.1
[M]- 268.08715 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