CID 362811

116834-27-6

Structural Information

Molecular Formula
C16H15N3O2
SMILES
CC(C1=C(N(N=C1)C2=CC=CC=C2)N3C=CC=C3)C(=O)O
InChI
InChI=1S/C16H15N3O2/c1-12(16(20)21)14-11-17-19(13-7-3-2-4-8-13)15(14)18-9-5-6-10-18/h2-12H,1H3,(H,20,21)
InChIKey
CYELEOGKEPKXLS-UHFFFAOYSA-N
Compound name
2-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.11642 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12370 162.8
[M+Na]+ 304.10564 171.3
[M-H]- 280.10914 168.7
[M+NH4]+ 299.15024 177.0
[M+K]+ 320.07958 167.1
[M+H-H2O]+ 264.11368 153.5
[M+HCOO]- 326.11462 184.0
[M+CH3COO]- 340.13027 174.5
[M+Na-2H]- 302.09109 163.5
[M]+ 281.11587 164.4
[M]- 281.11697 164.4
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.