CID 3708335

3-(3,4-dimethoxy-phenyl)-propynoic acid

Structural Information

Molecular Formula
C11H10O4
SMILES
COC1=C(C=C(C=C1)C#CC(=O)O)OC
InChI
InChI=1S/C11H10O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,1-2H3,(H,12,13)
InChIKey
NFYMTYGXJXAZEG-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

206.0579 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.06518 143.3
[M+Na]+ 229.04712 153.9
[M-H]- 205.05062 144.8
[M+NH4]+ 224.09172 159.9
[M+K]+ 245.02106 150.9
[M+H-H2O]+ 189.05516 131.9
[M+HCOO]- 251.05610 160.3
[M+CH3COO]- 265.07175 190.2
[M+Na-2H]- 227.03257 146.6
[M]+ 206.05735 140.8
[M]- 206.05845 140.8
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