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

8
Patents

141.04259 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.04987 129.5
[M+Na]+ 164.03181 138.2
[M-H]- 140.03531 129.5
[M+NH4]+ 159.07641 148.4
[M+K]+ 180.00575 138.4
[M+H-H2O]+ 124.03985 118.7
[M+HCOO]- 186.04079 146.9
[M+CH3COO]- 200.05644 183.8
[M+Na-2H]- 162.01726 132.4
[M]+ 141.04204 124.7
[M]- 141.04314 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