CID 771924

351992-36-4

Structural Information

Molecular Formula
C8H10BrN3O4
SMILES
CCOC(=O)CN1C(=C(C(=N1)[N+](=O)[O-])Br)C
InChI
InChI=1S/C8H10BrN3O4/c1-3-16-6(13)4-11-5(2)7(9)8(10-11)12(14)15/h3-4H2,1-2H3
InChIKey
OZTZXCSOJKMYDM-UHFFFAOYSA-N
Compound name
ethyl 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.98547 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.99275 154.0
[M+Na]+ 313.97469 166.0
[M-H]- 289.97819 158.7
[M+NH4]+ 309.01929 172.1
[M+K]+ 329.94863 152.4
[M+H-H2O]+ 273.98273 156.8
[M+HCOO]- 335.98367 175.3
[M+CH3COO]- 349.99932 191.6
[M+Na-2H]- 311.96014 160.0
[M]+ 290.98492 175.1
[M]- 290.98602 175.1
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

No patent data available for this compound.