CID 116818379

1893564-19-6

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CC1=CC(=NN1C2=CC=CC=C2)C(C)(C)C(=O)O
InChI
InChI=1S/C14H16N2O2/c1-10-9-12(14(2,3)13(17)18)15-16(10)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,17,18)
InChIKey
FBMVOPGODKVPQU-UHFFFAOYSA-N
Compound name
2-methyl-2-(5-methyl-1-phenylpyrazol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.12119 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12847 156.1
[M+Na]+ 267.11041 164.3
[M-H]- 243.11391 159.5
[M+NH4]+ 262.15501 172.1
[M+K]+ 283.08435 161.0
[M+H-H2O]+ 227.11845 148.7
[M+HCOO]- 289.11939 175.2
[M+CH3COO]- 303.13504 191.4
[M+Na-2H]- 265.09586 159.4
[M]+ 244.12064 157.0
[M]- 244.12174 157.0
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.