CID 91980892

Ns00004418

Structural Information

Molecular Formula
C20H21N3O3
SMILES
CC1=NN(C(=O)C1CC2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H21N3O3/c1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(7-11-17)20(25)26/h4-11,18H,12H2,1-3H3,(H,25,26)
InChIKey
QKDWPLRMJVAFMK-UHFFFAOYSA-N
Compound name
4-[4-[[4-(dimethylamino)phenyl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1583 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.165576 183.4
[M+Na]+ 374.147518 190.7
[M-H]- 350.151024 191.4
[M+NH4]+ 369.192123 195.0
[M+K]+ 390.121458 186.6
[M+H-H2O]+ 334.155560 173.5
[M+HCOO]- 396.156501 203.7
[M+CH3COO]- 410.172151 218.7
[M+Na-2H]- 372.132966 181.9
[M]+ 351.15775142 185.2
[M]- 351.15884858 185.2
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.