CID 28600163

2-cyano-3-(1-methyl-1h-pyrazol-4-yl)prop-2-enoic acid

Structural Information

Molecular Formula
C8H7N3O2
SMILES
CN1C=C(C=N1)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C8H7N3O2/c1-11-5-6(4-10-11)2-7(3-9)8(12)13/h2,4-5H,1H3,(H,12,13)/b7-2+
InChIKey
MMHBDTXUDSOMKD-FARCUNLSSA-N
Compound name
(E)-2-cyano-3-(1-methylpyrazol-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 137.3
[M+Na]+ 200.04305 146.8
[M-H]- 176.04655 136.6
[M+NH4]+ 195.08765 153.5
[M+K]+ 216.01699 144.6
[M+H-H2O]+ 160.05109 123.3
[M+HCOO]- 222.05203 154.0
[M+CH3COO]- 236.06768 189.5
[M+Na-2H]- 198.02850 139.7
[M]+ 177.05328 131.7
[M]- 177.05438 131.7
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.