CID 3157816

3-(1,3,5-trimethyl-1h-pyrazol-4-yl)propanoic acid

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CC1=C(C(=NN1C)C)CCC(=O)O
InChI
InChI=1S/C9H14N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H2,1-3H3,(H,12,13)
InChIKey
NZVSMLAWSLCRFN-UHFFFAOYSA-N
Compound name
3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

182.10553 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.112806 139.3
[M+Na]+ 205.094748 149.0
[M-H]- 181.098254 139.7
[M+NH4]+ 200.139353 158.5
[M+K]+ 221.068688 147.1
[M+H-H2O]+ 165.102790 133.1
[M+HCOO]- 227.103731 160.1
[M+CH3COO]- 241.119381 181.6
[M+Na-2H]- 203.080196 141.4
[M]+ 182.10498142 141.8
[M]- 182.10607858 141.8
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