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

5
Patents

245.90987 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.917146 136.0
[M+Na]+ 268.899088 151.9
[M-H]- 244.902594 140.4
[M+NH4]+ 263.943693 159.1
[M+K]+ 284.873028 140.4
[M+H-H2O]+ 228.907130 137.7
[M+HCOO]- 290.908071 151.9
[M+CH3COO]- 304.923721 152.0
[M+Na-2H]- 266.884536 140.2
[M]+ 245.90932142 157.5
[M]- 245.91041858 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