CID 3087990

116834-20-9

Structural Information

Molecular Formula
C16H15N3O3
SMILES
COC1=CC=C(C=C1)N2C(=C(C=N2)CC(=O)O)N3C=CC=C3
InChI
InChI=1S/C16H15N3O3/c1-22-14-6-4-13(5-7-14)19-16(18-8-2-3-9-18)12(11-17-19)10-15(20)21/h2-9,11H,10H2,1H3,(H,20,21)
InChIKey
NMPHWDZIGPDWMN-UHFFFAOYSA-N
Compound name
2-[1-(4-methoxyphenyl)-5-pyrrol-1-ylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.11133 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11861 165.5
[M+Na]+ 320.10055 175.1
[M-H]- 296.10405 171.7
[M+NH4]+ 315.14515 179.4
[M+K]+ 336.07449 170.9
[M+H-H2O]+ 280.10859 156.2
[M+HCOO]- 342.10953 187.9
[M+CH3COO]- 356.12518 177.5
[M+Na-2H]- 318.08600 166.7
[M]+ 297.11078 169.5
[M]- 297.11188 169.5
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.