CID 20271835

3-(dimethylcarbamoyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C6H7NO3
SMILES
CN(C)C(=O)C#CC(=O)O
InChI
InChI=1S/C6H7NO3/c1-7(2)5(8)3-4-6(9)10/h1-2H3,(H,9,10)
InChIKey
SLWUNCBYKVARGK-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-4-oxobut-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

141.04259 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.049866 129.5
[M+Na]+ 164.031808 138.2
[M-H]- 140.035314 129.5
[M+NH4]+ 159.076413 148.4
[M+K]+ 180.005748 138.4
[M+H-H2O]+ 124.039850 118.7
[M+HCOO]- 186.040791 146.9
[M+CH3COO]- 200.056441 183.8
[M+Na-2H]- 162.017256 132.4
[M]+ 141.04204142 124.7
[M]- 141.04313858 124.7
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