CID 55255566

(2e)-3-(1,3-dimethyl-1h-pyrazol-5-yl)prop-2-enoic acid

Structural Information

Molecular Formula
C8H10N2O2
SMILES
CC1=NN(C(=C1)/C=C/C(=O)O)C
InChI
InChI=1S/C8H10N2O2/c1-6-5-7(10(2)9-6)3-4-8(11)12/h3-5H,1-2H3,(H,11,12)/b4-3+
InChIKey
RHBZNFQYXOSLBU-ONEGZZNKSA-N
Compound name
(E)-3-(2,5-dimethylpyrazol-3-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

166.07423 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.081506 134.3
[M+Na]+ 189.063448 143.9
[M-H]- 165.066954 134.6
[M+NH4]+ 184.108053 153.8
[M+K]+ 205.037388 141.7
[M+H-H2O]+ 149.071490 128.0
[M+HCOO]- 211.072431 155.7
[M+CH3COO]- 225.088081 175.8
[M+Na-2H]- 187.048896 137.6
[M]+ 166.07368142 135.2
[M]- 166.07477858 135.2
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

patents stripe