CID 585583

4-[(4-nitro-1h-pyrazol-1-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C11H9N3O4
SMILES
C1=CC(=CC=C1CN2C=C(C=N2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H9N3O4/c15-11(16)9-3-1-8(2-4-9)6-13-7-10(5-12-13)14(17)18/h1-5,7H,6H2,(H,15,16)
InChIKey
RXZUBSJMBVABMA-UHFFFAOYSA-N
Compound name
4-[(4-nitropyrazol-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.05931 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06659 150.5
[M+Na]+ 270.04853 162.9
[M+NH4]+ 265.09313 156.5
[M+K]+ 286.02247 162.9
[M-H]- 246.05203 152.6
[M+Na-2H]- 268.03398 156.6
[M]+ 247.05876 152.4
[M]- 247.05986 152.4
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.