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]+ 298.118606 165.5
[M+Na]+ 320.100548 175.1
[M-H]- 296.104054 171.7
[M+NH4]+ 315.145153 179.4
[M+K]+ 336.074488 170.9
[M+H-H2O]+ 280.108590 156.2
[M+HCOO]- 342.109531 187.9
[M+CH3COO]- 356.125181 177.5
[M+Na-2H]- 318.085996 166.7
[M]+ 297.11078142 169.5
[M]- 297.11187858 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.