CID 5007963

618382-75-5

Structural Information

Molecular Formula
C21H22N2O3
SMILES
CC(C)CC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC=CC=C3OC
InChI
InChI=1S/C21H22N2O3/c1-14(2)12-15-8-10-16(11-9-15)17-13-19(21(24)25)23(22-17)18-6-4-5-7-20(18)26-3/h4-11,13-14H,12H2,1-3H3,(H,24,25)
InChIKey
BENGAPBKXOZBQN-UHFFFAOYSA-N
Compound name
1-(2-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.16306 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.170336 184.1
[M+Na]+ 373.152278 191.3
[M-H]- 349.155784 190.6
[M+NH4]+ 368.196883 195.3
[M+K]+ 389.126218 186.5
[M+H-H2O]+ 333.160320 174.4
[M+HCOO]- 395.161261 202.8
[M+CH3COO]- 409.176911 213.2
[M+Na-2H]- 371.137726 182.7
[M]+ 350.16251142 186.8
[M]- 350.16360858 186.8
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.