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

106
Patents

199.05931 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.06659 139.1
[M+Na]+ 222.04853 146.8
[M-H]- 198.05203 138.2
[M+NH4]+ 217.09313 155.4
[M+K]+ 238.02247 140.7
[M+H-H2O]+ 182.05657 137.3
[M+HCOO]- 244.05751 160.3
[M+CH3COO]- 258.07316 172.7
[M+Na-2H]- 220.03398 144.4
[M]+ 199.05876 137.0
[M]- 199.05986 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