CID 3137773

371212-60-1

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC1=NN(C=C1)CC(C)C(=O)O
InChI
InChI=1S/C8H12N2O2/c1-6(8(11)12)5-10-4-3-7(2)9-10/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKey
ARJKQIWTIXNRAC-UHFFFAOYSA-N
Compound name
2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

6
Patents

168.08987 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.097146 136.0
[M+Na]+ 191.079088 144.0
[M-H]- 167.082594 135.9
[M+NH4]+ 186.123693 155.0
[M+K]+ 207.053028 142.9
[M+H-H2O]+ 151.087130 129.4
[M+HCOO]- 213.088071 156.2
[M+CH3COO]- 227.103721 177.1
[M+Na-2H]- 189.064536 138.7
[M]+ 168.08932142 136.7
[M]- 168.09041858 136.7
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