CID 58977158

2054953-81-8

Structural Information

Molecular Formula
C6H8BrN3O2
SMILES
CC(C)N1C=C(C(=N1)Br)[N+](=O)[O-]
InChI
InChI=1S/C6H8BrN3O2/c1-4(2)9-3-5(10(11)12)6(7)8-9/h3-4H,1-2H3
InChIKey
ZJGIGXSCPAFDNS-UHFFFAOYSA-N
Compound name
3-bromo-4-nitro-1-propan-2-ylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

232.98 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.98728 141.6
[M+Na]+ 255.96922 153.9
[M-H]- 231.97272 146.3
[M+NH4]+ 251.01382 162.0
[M+K]+ 271.94316 140.4
[M+H-H2O]+ 215.97726 144.9
[M+HCOO]- 277.97820 163.2
[M+CH3COO]- 291.99385 182.7
[M+Na-2H]- 253.95467 148.9
[M]+ 232.97945 160.1
[M]- 232.98055 160.1
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