CID 122240857

(2e)-3-[1-(but-3-yn-1-yl)-1h-pyrazol-4-yl]prop-2-enoic acid

Structural Information

Molecular Formula
C10H10N2O2
SMILES
C#CCCN1C=C(C=N1)/C=C/C(=O)O
InChI
InChI=1S/C10H10N2O2/c1-2-3-6-12-8-9(7-11-12)4-5-10(13)14/h1,4-5,7-8H,3,6H2,(H,13,14)/b5-4+
InChIKey
NTYXMBOOGGKRKK-SNAWJCMRSA-N
Compound name
(E)-3-(1-but-3-ynylpyrazol-4-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.07423 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.08151 140.9
[M+Na]+ 213.06345 150.6
[M-H]- 189.06695 138.7
[M+NH4]+ 208.10805 156.5
[M+K]+ 229.03739 146.6
[M+H-H2O]+ 173.07149 127.3
[M+HCOO]- 235.07243 155.8
[M+CH3COO]- 249.08808 187.4
[M+Na-2H]- 211.04890 142.9
[M]+ 190.07368 135.7
[M]- 190.07478 135.7
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.