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]+ 178.06111 136.1
[M+Na]+ 200.04305 145.8
[M-H]- 176.04655 135.2
[M+NH4]+ 195.08765 152.3
[M+K]+ 216.01699 143.2
[M+H-H2O]+ 160.05109 122.0
[M+HCOO]- 222.05203 153.7
[M+CH3COO]- 236.06768 188.7
[M+Na-2H]- 198.02850 139.6
[M]+ 177.05328 131.1
[M]- 177.05438 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.