CID 6282957

1613051-25-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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

literature stripe

Patent stripe

patents stripe