CID 2513276

956386-76-8

Structural Information

Molecular Formula
C18H16N2O3
SMILES
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=CC=C3)OC)C(=O)O
InChI
InChI=1S/C18H16N2O3/c1-12-6-8-14(9-7-12)20-11-16(18(21)22)17(19-20)13-4-3-5-15(10-13)23-2/h3-11H,1-2H3,(H,21,22)
InChIKey
NBUIXPYWAMPNLW-UHFFFAOYSA-N
Compound name
3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1161 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.123376 170.9
[M+Na]+ 331.105318 179.8
[M-H]- 307.108824 177.8
[M+NH4]+ 326.149923 184.0
[M+K]+ 347.079258 175.1
[M+H-H2O]+ 291.113360 161.6
[M+HCOO]- 353.114301 191.6
[M+CH3COO]- 367.129951 203.5
[M+Na-2H]- 329.090766 172.1
[M]+ 308.11555142 173.2
[M]- 308.11664858 173.2
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.