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

15
Patents

249.06372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07100 152.0
[M+Na]+ 272.05294 161.7
[M+NH4]+ 267.09754 153.7
[M+K]+ 288.02688 155.3
[M-H]- 248.05644 143.6
[M+Na-2H]- 270.03839 152.5
[M]+ 249.06317 149.8
[M]- 249.06427 149.8
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

patents stripe