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 169.0
[M+Na]+ 325.11587 177.5
[M-H]- 301.11937 172.7
[M+NH4]+ 320.16047 182.8
[M+K]+ 341.08981 174.4
[M+H-H2O]+ 285.12391 161.0
[M+HCOO]- 347.12485 188.6
[M+CH3COO]- 361.14050 203.2
[M+Na-2H]- 323.10132 168.0
[M]+ 302.12610 173.3
[M]- 302.12720 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.