CID 24710571

4,5-dimethoxy-2-(prop-2-ynamido)benzoic acid

Structural Information

Molecular Formula
C12H11NO5
SMILES
COC1=C(C=C(C(=C1)C(=O)O)NC(=O)C#C)OC
InChI
InChI=1S/C12H11NO5/c1-4-11(14)13-8-6-10(18-3)9(17-2)5-7(8)12(15)16/h1,5-6H,2-3H3,(H,13,14)(H,15,16)
InChIKey
NIEDTPAPBKLNRS-UHFFFAOYSA-N
Compound name
4,5-dimethoxy-2-(prop-2-ynoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

249.06372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.070996 154.3
[M+Na]+ 272.052938 163.8
[M-H]- 248.056444 155.6
[M+NH4]+ 267.097543 168.7
[M+K]+ 288.026878 161.6
[M+H-H2O]+ 232.060980 142.2
[M+HCOO]- 294.061921 171.1
[M+CH3COO]- 308.077571 201.3
[M+Na-2H]- 270.038386 155.3
[M]+ 249.06317142 151.6
[M]- 249.06426858 151.6
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