CID 2765904

116834-08-3

Structural Information

Molecular Formula
C14H11N3O2
SMILES
C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)N3C=CC=C3
InChI
InChI=1S/C14H11N3O2/c18-14(19)12-10-15-17(11-6-2-1-3-7-11)13(12)16-8-4-5-9-16/h1-10H,(H,18,19)
InChIKey
UOWVLCHBFVAAQI-UHFFFAOYSA-N
Compound name
1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

253.08513 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.09241 153.6
[M+Na]+ 276.07435 163.5
[M-H]- 252.07785 159.8
[M+NH4]+ 271.11895 169.1
[M+K]+ 292.04829 159.1
[M+H-H2O]+ 236.08239 144.6
[M+HCOO]- 298.08333 176.5
[M+CH3COO]- 312.09898 166.4
[M+Na-2H]- 274.05980 156.5
[M]+ 253.08458 155.2
[M]- 253.08568 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe