CID 122240559

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

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=C(C=NN1CC#N)/C=C/C(=O)O
InChI
InChI=1S/C8H7N3O2/c9-3-4-11-6-7(5-10-11)1-2-8(12)13/h1-2,5-6H,4H2,(H,12,13)/b2-1+
InChIKey
YCAVEQYBZQAVRL-OWOJBTEDSA-N
Compound name
(E)-3-[1-(cyanomethyl)pyrazol-4-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.05383 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.061106 136.1
[M+Na]+ 200.043048 145.8
[M-H]- 176.046554 135.2
[M+NH4]+ 195.087653 152.3
[M+K]+ 216.016988 143.2
[M+H-H2O]+ 160.051090 122.0
[M+HCOO]- 222.052031 153.7
[M+CH3COO]- 236.067681 188.7
[M+Na-2H]- 198.028496 139.6
[M]+ 177.05328142 131.1
[M]- 177.05437858 131.1
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.