CID 138800

1-phenyl-4-methyl-1-pentyn-3-ol

Structural Information

Molecular Formula
C12H14O
SMILES
CC(C)C(C#CC1=CC=CC=C1)O
InChI
InChI=1S/C12H14O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10,12-13H,1-2H3
InChIKey
KRXFLLINIVIGNG-UHFFFAOYSA-N
Compound name
4-methyl-1-phenylpent-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

174.10446 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11174 143.1
[M+Na]+ 197.09368 151.5
[M-H]- 173.09718 143.8
[M+NH4]+ 192.13828 160.5
[M+K]+ 213.06762 147.2
[M+H-H2O]+ 157.10172 131.7
[M+HCOO]- 219.10266 158.1
[M+CH3COO]- 233.11831 186.9
[M+Na-2H]- 195.07913 145.8
[M]+ 174.10391 136.3
[M]- 174.10501 136.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe