CID 3087993

116834-30-1

Structural Information

Molecular Formula
C17H17N3O3
SMILES
CC(C1=C(N(N=C1)C2=CC=C(C=C2)OC)N3C=CC=C3)C(=O)O
InChI
InChI=1S/C17H17N3O3/c1-12(17(21)22)15-11-18-20(16(15)19-9-3-4-10-19)13-5-7-14(23-2)8-6-13/h3-12H,1-2H3,(H,21,22)
InChIKey
DZZMUZYADRQZJA-UHFFFAOYSA-N
Compound name
2-[1-(4-methoxyphenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.12698 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13426 171.2
[M+Na]+ 334.11620 184.0
[M+NH4]+ 329.16080 176.9
[M+K]+ 350.09014 182.8
[M-H]- 310.11970 173.5
[M+Na-2H]- 332.10165 178.7
[M]+ 311.12643 173.5
[M]- 311.12753 173.5
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.