CID 6446430

58345-04-3

Structural Information

Molecular Formula
C14H17ClO3
SMILES
CC(C)(C)C(/C=C/C1=CC2=C(C=C1Cl)OCO2)O
InChI
InChI=1S/C14H17ClO3/c1-14(2,3)13(16)5-4-9-6-11-12(7-10(9)15)18-8-17-11/h4-7,13,16H,8H2,1-3H3/b5-4+
InChIKey
QEOJXWCKXMKIBI-SNAWJCMRSA-N
Compound name
(E)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0866 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09388 162.1
[M+Na]+ 291.07582 170.5
[M-H]- 267.07932 166.6
[M+NH4]+ 286.12042 179.6
[M+K]+ 307.04976 168.0
[M+H-H2O]+ 251.08386 158.4
[M+HCOO]- 313.08480 174.5
[M+CH3COO]- 327.10045 193.0
[M+Na-2H]- 289.06127 166.4
[M]+ 268.08605 166.4
[M]- 268.08715 166.4
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.