CID 3710561

956624-58-1

Structural Information

Molecular Formula
C19H18N2O2
SMILES
CCC1=CC=C(C=C1)C2=NN(C=C2C(=O)O)C3=CC=CC=C3C
InChI
InChI=1S/C19H18N2O2/c1-3-14-8-10-15(11-9-14)18-16(19(22)23)12-21(20-18)17-7-5-4-6-13(17)2/h4-12H,3H2,1-2H3,(H,22,23)
InChIKey
GSVUCMSCGKUEBU-UHFFFAOYSA-N
Compound name
3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.13684 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.144116 172.4
[M+Na]+ 329.126058 181.1
[M-H]- 305.129564 179.1
[M+NH4]+ 324.170663 185.7
[M+K]+ 345.099998 175.5
[M+H-H2O]+ 289.134100 163.1
[M+HCOO]- 351.135041 192.7
[M+CH3COO]- 365.150691 204.3
[M+Na-2H]- 327.111506 173.0
[M]+ 306.13629142 173.7
[M]- 306.13738858 173.7
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.