CID 102729

1966-65-0

Structural Information

Molecular Formula
C12H14O
SMILES
CCC(C)(C#CC1=CC=CC=C1)O
InChI
InChI=1S/C12H14O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3H2,1-2H3
InChIKey
MTBIBEIZKLZPIM-UHFFFAOYSA-N
Compound name
3-methyl-1-phenylpent-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

174.10446 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11174 144.3
[M+Na]+ 197.09368 153.6
[M-H]- 173.09718 145.3
[M+NH4]+ 192.13828 162.0
[M+K]+ 213.06762 149.0
[M+H-H2O]+ 157.10172 133.3
[M+HCOO]- 219.10266 159.7
[M+CH3COO]- 233.11831 185.7
[M+Na-2H]- 195.07913 149.7
[M]+ 174.10391 138.3
[M]- 174.10501 138.3
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