CID 57637295

3-iodo-1h-thieno[3,2-c]pyrazole

Structural Information

Molecular Formula
C5H3IN2S
SMILES
C1=CSC2=C(NN=C21)I
InChI
InChI=1S/C5H3IN2S/c6-5-4-3(7-8-5)1-2-9-4/h1-2H,(H,7,8)
InChIKey
VEEHPGKXSQJZSB-UHFFFAOYSA-N
Compound name
3-iodo-2H-thieno[3,2-c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

249.90617 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.913446 126.5
[M+Na]+ 272.895388 132.3
[M-H]- 248.898894 122.1
[M+NH4]+ 267.939993 145.6
[M+K]+ 288.869328 135.1
[M+H-H2O]+ 232.903430 118.2
[M+HCOO]- 294.904371 141.5
[M+CH3COO]- 308.920021 137.6
[M+Na-2H]- 270.880836 119.5
[M]+ 249.90562142 126.7
[M]- 249.90671858 126.7
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