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]+ 142.04987 130.3
[M+Na]+ 164.03181 138.8
[M-H]- 140.03531 128.9
[M+NH4]+ 159.07641 148.6
[M+K]+ 180.00575 137.8
[M+H-H2O]+ 124.03985 119.7
[M+HCOO]- 186.04079 147.3
[M+CH3COO]- 200.05644 180.7
[M+Na-2H]- 162.01726 133.8
[M]+ 141.04204 124.4
[M]- 141.04314 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