CID 50896732

1-methyl-3-nitro-1h-pyrazole-5-carbaldehyde

Structural Information

Molecular Formula
C5H5N3O3
SMILES
CN1C(=CC(=N1)[N+](=O)[O-])C=O
InChI
InChI=1S/C5H5N3O3/c1-7-4(3-9)2-5(6-7)8(10)11/h2-3H,1H3
InChIKey
YFVJYQKUBWBHDV-UHFFFAOYSA-N
Compound name
2-methyl-5-nitropyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

155.0331 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.04038 126.7
[M+Na]+ 178.02232 136.6
[M-H]- 154.02582 128.8
[M+NH4]+ 173.06692 146.3
[M+K]+ 193.99626 131.8
[M+H-H2O]+ 138.03036 124.9
[M+HCOO]- 200.03130 152.3
[M+CH3COO]- 214.04695 169.3
[M+Na-2H]- 176.00777 134.9
[M]+ 155.03255 126.9
[M]- 155.03365 126.9
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