CID 1548292

1,3-dimethyl-4-nitro-1h-pyrazol-5-ol

Structural Information

Molecular Formula
C5H7N3O3
SMILES
CC1=C(C(=O)N(N1)C)[N+](=O)[O-]
InChI
InChI=1S/C5H7N3O3/c1-3-4(8(10)11)5(9)7(2)6-3/h6H,1-2H3
InChIKey
MEHYBLUWMWRWJT-UHFFFAOYSA-N
Compound name
2,5-dimethyl-4-nitro-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

20
Patents

157.04874 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.056016 127.0
[M+Na]+ 180.037958 137.3
[M-H]- 156.041464 128.1
[M+NH4]+ 175.082563 146.2
[M+K]+ 196.011898 131.6
[M+H-H2O]+ 140.046000 125.7
[M+HCOO]- 202.046941 151.1
[M+CH3COO]- 216.062591 167.7
[M+Na-2H]- 178.023406 134.1
[M]+ 157.04819142 125.7
[M]- 157.04928858 125.7
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