CID 53427392

54756-70-6

Structural Information

Molecular Formula
C16H20O2
SMILES
CC1=CC(=C(C(=C1C=CC(C)(C#C)O)C)C)OC
InChI
InChI=1S/C16H20O2/c1-7-16(5,17)9-8-14-11(2)10-15(18-6)13(4)12(14)3/h1,8-10,17H,2-6H3
InChIKey
LWTUOVCJGLKIJD-UHFFFAOYSA-N
Compound name
1-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpent-1-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

244.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.153606 158.6
[M+Na]+ 267.135548 169.5
[M-H]- 243.139054 160.4
[M+NH4]+ 262.180153 174.7
[M+K]+ 283.109488 164.7
[M+H-H2O]+ 227.143590 147.9
[M+HCOO]- 289.144531 173.2
[M+CH3COO]- 303.160181 202.4
[M+Na-2H]- 265.120996 159.9
[M]+ 244.14578142 156.0
[M]- 244.14687858 156.0
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

patents stripe