CID 107986740

3-(but-2-ynamido)-1h-pyrazole-5-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C8H7N3O3
SMILES
CC#CC(=O)NC1=NNC(=C1)C(=O)O
InChI
InChI=1S/C8H7N3O3/c1-2-3-7(12)9-6-4-5(8(13)14)10-11-6/h4H,1H3,(H,13,14)(H2,9,10,11,12)
InChIKey
QWZPIGCQQPFPIN-UHFFFAOYSA-N
Compound name
3-(but-2-ynoylamino)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.04874 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.05602 142.9
[M+Na]+ 216.03796 151.4
[M-H]- 192.04146 139.7
[M+NH4]+ 211.08256 157.1
[M+K]+ 232.01190 148.5
[M+H-H2O]+ 176.04600 129.2
[M+HCOO]- 238.04694 157.0
[M+CH3COO]- 252.06259 186.4
[M+Na-2H]- 214.02341 144.2
[M]+ 193.04819 135.1
[M]- 193.04929 135.1
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.