CID 134549

4-(2-methylhex-5-en-3-yn-2-yl)phenol

Structural Information

Molecular Formula
C13H14O
SMILES
CC(C)(C#CC=C)C1=CC=C(C=C1)O
InChI
InChI=1S/C13H14O/c1-4-5-10-13(2,3)11-6-8-12(14)9-7-11/h4,6-9,14H,1H2,2-3H3
InChIKey
QRCZSLMYYOGMQQ-UHFFFAOYSA-N
Compound name
4-(2-methylhex-5-en-3-yn-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

186.10446 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.11174 147.4
[M+Na]+ 209.09368 157.4
[M-H]- 185.09718 148.6
[M+NH4]+ 204.13828 164.9
[M+K]+ 225.06762 152.1
[M+H-H2O]+ 169.10172 136.6
[M+HCOO]- 231.10266 162.7
[M+CH3COO]- 245.11831 188.6
[M+Na-2H]- 207.07913 151.7
[M]+ 186.10391 141.4
[M]- 186.10501 141.4
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

patents stripe