CID 61017196

2-(4-propiolamido-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C8H7N3O3
SMILES
C#CC(=O)NC1=CN(N=C1)CC(=O)O
InChI
InChI=1S/C8H7N3O3/c1-2-7(12)10-6-3-9-11(4-6)5-8(13)14/h1,3-4H,5H2,(H,10,12)(H,13,14)
InChIKey
UBYSFEQWEPLEFK-UHFFFAOYSA-N
Compound name
2-[4-(prop-2-ynoylamino)pyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.04874 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.056016 140.8
[M+Na]+ 216.037958 149.7
[M-H]- 192.041464 138.8
[M+NH4]+ 211.082563 155.6
[M+K]+ 232.011898 147.4
[M+H-H2O]+ 176.046000 126.9
[M+HCOO]- 238.046941 156.3
[M+CH3COO]- 252.062591 189.1
[M+Na-2H]- 214.023406 142.7
[M]+ 193.04819142 134.7
[M]- 193.04928858 134.7
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

No patent data available for this compound.