CID 82384159

3-bromo-1h-thieno[2,3-c]pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H3BrN2O2S
SMILES
C1=C(SC2=NNC(=C21)Br)C(=O)O
InChI
InChI=1S/C6H3BrN2O2S/c7-4-2-1-3(6(10)11)12-5(2)9-8-4/h1H,(H,8,9)(H,10,11)
InChIKey
RIIVCOUPQOVFQO-UHFFFAOYSA-N
Compound name
3-bromo-2H-thieno[2,3-c]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

245.90987 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.91715 136.0
[M+Na]+ 268.89909 151.9
[M-H]- 244.90259 140.4
[M+NH4]+ 263.94369 159.1
[M+K]+ 284.87303 140.4
[M+H-H2O]+ 228.90713 137.7
[M+HCOO]- 290.90807 151.9
[M+CH3COO]- 304.92372 152.0
[M+Na-2H]- 266.88454 140.2
[M]+ 245.90932 157.5
[M]- 245.91042 157.5
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