CID 382380

Nsc669938

Structural Information

Molecular Formula
C18H18O3
SMILES
COC1=C(C=C(C=C1)C(CC#C)O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H18O3/c1-3-7-16(19)15-10-11-17(20-2)18(12-15)21-13-14-8-5-4-6-9-14/h1,4-6,8-12,16,19H,7,13H2,2H3
InChIKey
RPALFTMJFHWELC-UHFFFAOYSA-N
Compound name
1-(4-methoxy-3-phenylmethoxyphenyl)but-3-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.12558 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13286 168.5
[M+Na]+ 305.11480 177.6
[M-H]- 281.11830 171.4
[M+NH4]+ 300.15940 181.7
[M+K]+ 321.08874 171.3
[M+H-H2O]+ 265.12284 155.1
[M+HCOO]- 327.12378 184.1
[M+CH3COO]- 341.13943 205.2
[M+Na-2H]- 303.10025 170.1
[M]+ 282.12503 165.0
[M]- 282.12613 165.0
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.