CID 88964346

4-acetamidobut-2-ynoic acid

Structural Information

Molecular Formula
C6H7NO3
SMILES
CC(=O)NCC#CC(=O)O
InChI
InChI=1S/C6H7NO3/c1-5(8)7-4-2-3-6(9)10/h4H2,1H3,(H,7,8)(H,9,10)
InChIKey
HTQCEXSKHYEJKU-UHFFFAOYSA-N
Compound name
4-acetamidobut-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

141.04259 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.049866 130.3
[M+Na]+ 164.031808 138.8
[M-H]- 140.035314 128.9
[M+NH4]+ 159.076413 148.6
[M+K]+ 180.005748 137.8
[M+H-H2O]+ 124.039850 119.7
[M+HCOO]- 186.040791 147.3
[M+CH3COO]- 200.056441 180.7
[M+Na-2H]- 162.017256 133.8
[M]+ 141.04204142 124.4
[M]- 141.04313858 124.4
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