CID 30496

2-(4-chlorophenyl)-4-ethylhexane-2,4-diol

Structural Information

Molecular Formula
C14H21ClO2
SMILES
CCC(CC)(CC(C)(C1=CC=C(C=C1)Cl)O)O
InChI
InChI=1S/C14H21ClO2/c1-4-14(17,5-2)10-13(3,16)11-6-8-12(15)9-7-11/h6-9,16-17H,4-5,10H2,1-3H3
InChIKey
OGGGMEBJFMVQHK-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-4-ethylhexane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.12302 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13030 159.6
[M+Na]+ 279.11224 166.6
[M-H]- 255.11574 160.4
[M+NH4]+ 274.15684 176.6
[M+K]+ 295.08618 161.6
[M+H-H2O]+ 239.12028 155.6
[M+HCOO]- 301.12122 172.3
[M+CH3COO]- 315.13687 191.0
[M+Na-2H]- 277.09769 164.6
[M]+ 256.12247 161.9
[M]- 256.12357 161.9
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