CID 2754492

139756-01-7

Structural Information

Molecular Formula
C8H12N4O3
SMILES
CCCC1=NN(C(=C1[N+](=O)[O-])C(=O)N)C
InChI
InChI=1S/C8H12N4O3/c1-3-4-5-6(12(14)15)7(8(9)13)11(2)10-5/h3-4H2,1-2H3,(H2,9,13)
InChIKey
BMLPAJIEDKJHSB-UHFFFAOYSA-N
Compound name
2-methyl-4-nitro-5-propylpyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

100
Patents

212.09094 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09822 143.9
[M+Na]+ 235.08016 153.8
[M+NH4]+ 230.12476 149.3
[M+K]+ 251.05410 154.8
[M-H]- 211.08366 144.3
[M+Na-2H]- 233.06561 146.5
[M]+ 212.09039 144.8
[M]- 212.09149 144.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe