CID 236412

1-(3,4-dimethoxyphenyl)-2-propyn-1-ol

Structural Information

Molecular Formula
C11H12O3
SMILES
COC1=C(C=C(C=C1)C(C#C)O)OC
InChI
InChI=1S/C11H12O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h1,5-7,9,12H,2-3H3
InChIKey
QSTWINSINQGTDH-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)prop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

192.07864 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 140.6
[M+Na]+ 215.067858 150.9
[M-H]- 191.071364 142.0
[M+NH4]+ 210.112463 157.7
[M+K]+ 231.041798 147.9
[M+H-H2O]+ 175.075900 129.3
[M+HCOO]- 237.076841 157.2
[M+CH3COO]- 251.092491 190.3
[M+Na-2H]- 213.053306 143.9
[M]+ 192.07809142 137.6
[M]- 192.07918858 137.6
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