CID 4302709

1,2-bis(4-methoxyphenyl)-3-butyn-2-ol

Structural Information

Molecular Formula
C18H18O3
SMILES
COC1=CC=C(C=C1)CC(C#C)(C2=CC=C(C=C2)OC)O
InChI
InChI=1S/C18H18O3/c1-4-18(19,15-7-11-17(21-3)12-8-15)13-14-5-9-16(20-2)10-6-14/h1,5-12,19H,13H2,2-3H3
InChIKey
DTIKVCDPRYGIFI-UHFFFAOYSA-N
Compound name
1,2-bis(4-methoxyphenyl)but-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.12558 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13286 171.2
[M+Na]+ 305.11480 180.7
[M-H]- 281.11830 174.3
[M+NH4]+ 300.15940 184.5
[M+K]+ 321.08874 174.6
[M+H-H2O]+ 265.12284 158.1
[M+HCOO]- 327.12378 186.1
[M+CH3COO]- 341.13943 204.9
[M+Na-2H]- 303.10025 174.3
[M]+ 282.12503 167.8
[M]- 282.12613 167.8
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.