CID 16227928

957013-17-1

Structural Information

Molecular Formula
C14H9ClN2O3
SMILES
C1=CC(=CC(=C1)Cl)N2C(=CC(=N2)C(=O)O)C3=CC=CO3
InChI
InChI=1S/C14H9ClN2O3/c15-9-3-1-4-10(7-9)17-12(13-5-2-6-20-13)8-11(16-17)14(18)19/h1-8H,(H,18,19)
InChIKey
ZSJXBAZRVIEQCK-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.03018 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.037456 160.5
[M+Na]+ 311.019398 172.0
[M-H]- 287.022904 168.7
[M+NH4]+ 306.064003 175.7
[M+K]+ 326.993338 167.7
[M+H-H2O]+ 271.027440 152.9
[M+HCOO]- 333.028381 179.2
[M+CH3COO]- 347.044031 173.7
[M+Na-2H]- 309.004846 162.6
[M]+ 288.02963142 166.0
[M]- 288.03072858 166.0
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.