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 154.3
[M+Na]+ 272.05294 163.8
[M-H]- 248.05644 155.6
[M+NH4]+ 267.09754 168.7
[M+K]+ 288.02688 161.6
[M+H-H2O]+ 232.06098 142.2
[M+HCOO]- 294.06192 171.1
[M+CH3COO]- 308.07757 201.3
[M+Na-2H]- 270.03839 155.3
[M]+ 249.06317 151.6
[M]- 249.06427 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