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]+ 191.081506 140.9
[M+Na]+ 213.063448 150.6
[M-H]- 189.066954 138.7
[M+NH4]+ 208.108053 156.5
[M+K]+ 229.037388 146.6
[M+H-H2O]+ 173.071490 127.3
[M+HCOO]- 235.072431 155.8
[M+CH3COO]- 249.088081 187.4
[M+Na-2H]- 211.048896 142.9
[M]+ 190.07368142 135.7
[M]- 190.07477858 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.