CID 16780612

4-nitro-5-propyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C7H9N3O4
SMILES
CCCC1=C(C(=NN1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O4/c1-2-3-4-6(10(13)14)5(7(11)12)9-8-4/h2-3H2,1H3,(H,8,9)(H,11,12)
InChIKey
WTLTYNIWFANVBQ-UHFFFAOYSA-N
Compound name
4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

199.05931 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.066586 139.1
[M+Na]+ 222.048528 146.8
[M-H]- 198.052034 138.2
[M+NH4]+ 217.093133 155.4
[M+K]+ 238.022468 140.7
[M+H-H2O]+ 182.056570 137.3
[M+HCOO]- 244.057511 160.3
[M+CH3COO]- 258.073161 172.7
[M+Na-2H]- 220.033976 144.4
[M]+ 199.05876142 137.0
[M]- 199.05985858 137.0
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

patents stripe