CID 812101

955971-69-4

Structural Information

Molecular Formula
C14H10N2O3
SMILES
C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CO3)C(=O)O
InChI
InChI=1S/C14H10N2O3/c17-14(18)12-9-11(13-7-4-8-19-13)15-16(12)10-5-2-1-3-6-10/h1-9H,(H,17,18)
InChIKey
NQQPNNSSTWGYPK-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-1-phenylpyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.06914 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.076416 152.4
[M+Na]+ 277.058358 162.3
[M-H]- 253.061864 160.5
[M+NH4]+ 272.102963 168.0
[M+K]+ 293.032298 159.7
[M+H-H2O]+ 237.066400 144.6
[M+HCOO]- 299.067341 176.0
[M+CH3COO]- 313.082991 165.9
[M+Na-2H]- 275.043806 156.0
[M]+ 254.06859142 155.6
[M]- 254.06968858 155.6
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.