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]+ 307.14412 172.4
[M+Na]+ 329.12606 181.1
[M-H]- 305.12956 179.1
[M+NH4]+ 324.17066 185.7
[M+K]+ 345.10000 175.5
[M+H-H2O]+ 289.13410 163.1
[M+HCOO]- 351.13504 192.7
[M+CH3COO]- 365.15069 204.3
[M+Na-2H]- 327.11151 173.0
[M]+ 306.13629 173.7
[M]- 306.13739 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.