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]+ 303.133926 169.0
[M+Na]+ 325.115868 177.5
[M-H]- 301.119374 172.7
[M+NH4]+ 320.160473 182.8
[M+K]+ 341.089808 174.4
[M+H-H2O]+ 285.123910 161.0
[M+HCOO]- 347.124851 188.6
[M+CH3COO]- 361.140501 203.2
[M+Na-2H]- 323.101316 168.0
[M]+ 302.12610142 173.3
[M]- 302.12719858 173.3
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.