CID 69151931

4-bromo-5-acetamido-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H6BrN3O3
SMILES
CC(=O)NC1=NNC(=C1Br)C(=O)O
InChI
InChI=1S/C6H6BrN3O3/c1-2(11)8-5-3(7)4(6(12)13)9-10-5/h1H3,(H,12,13)(H2,8,9,10,11)
InChIKey
YLQOHVNWNDOMIF-UHFFFAOYSA-N
Compound name
3-acetamido-4-bromo-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

246.95924 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.96652 141.9
[M+Na]+ 269.94846 153.3
[M-H]- 245.95196 143.8
[M+NH4]+ 264.99306 160.3
[M+K]+ 285.92240 142.1
[M+H-H2O]+ 229.95650 140.6
[M+HCOO]- 291.95744 160.2
[M+CH3COO]- 305.97309 185.8
[M+Na-2H]- 267.93391 146.1
[M]+ 246.95869 158.6
[M]- 246.95979 158.6
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