CID 1230022

345637-67-4

Structural Information

Molecular Formula
C6H6BrN3O4
SMILES
CC1=C(C(=NN1CC(=O)O)[N+](=O)[O-])Br
InChI
InChI=1S/C6H6BrN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)
InChIKey
JUGOZTZNWGFYHL-UHFFFAOYSA-N
Compound name
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

262.95416 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.961436 144.8
[M+Na]+ 285.943378 157.1
[M-H]- 261.946884 148.4
[M+NH4]+ 280.987983 163.2
[M+K]+ 301.917318 143.0
[M+H-H2O]+ 245.951420 148.0
[M+HCOO]- 307.952361 165.3
[M+CH3COO]- 321.968011 184.0
[M+Na-2H]- 283.928826 151.4
[M]+ 262.95361142 163.6
[M]- 262.95470858 163.6
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