CID 165437893

2-[4-(2-methylpropyl)phenyl]but-3-yn-2-ol

Structural Information

Molecular Formula
C14H18O
SMILES
CC(C)CC1=CC=C(C=C1)C(C)(C#C)O
InChI
InChI=1S/C14H18O/c1-5-14(4,15)13-8-6-12(7-9-13)10-11(2)3/h1,6-9,11,15H,10H2,2-4H3
InChIKey
XBRTYPRJBAJKTB-UHFFFAOYSA-N
Compound name
2-[4-(2-methylpropyl)phenyl]but-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.13577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.143046 151.5
[M+Na]+ 225.124988 160.3
[M-H]- 201.128494 152.5
[M+NH4]+ 220.169593 168.2
[M+K]+ 241.098928 155.9
[M+H-H2O]+ 185.133030 140.4
[M+HCOO]- 247.133971 165.4
[M+CH3COO]- 261.149621 194.1
[M+Na-2H]- 223.110436 154.2
[M]+ 202.13522142 146.0
[M]- 202.13631858 146.0
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.