CID 4962425

4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1h-pyrazol-1-yl]benzoic acid

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CC1=C(C(=NN1C2=CC=C(C=C2)C(=O)O)C)CCC(=O)OC
InChI
InChI=1S/C16H18N2O4/c1-10-14(8-9-15(19)22-3)11(2)18(17-10)13-6-4-12(5-7-13)16(20)21/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKey
DPACGCBBUBERRP-UHFFFAOYSA-N
Compound name
4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.12665 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13393 170.8
[M+Na]+ 325.11587 182.1
[M+NH4]+ 320.16047 175.6
[M+K]+ 341.08981 179.6
[M-H]- 301.11937 170.9
[M+Na-2H]- 323.10132 174.8
[M]+ 302.12610 172.1
[M]- 302.12720 172.1
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.

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No patent data available for this compound.