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

71
Patents

249.90617 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.91345 126.5
[M+Na]+ 272.89539 132.3
[M-H]- 248.89889 122.1
[M+NH4]+ 267.93999 145.6
[M+K]+ 288.86933 135.1
[M+H-H2O]+ 232.90343 118.2
[M+HCOO]- 294.90437 141.5
[M+CH3COO]- 308.92002 137.6
[M+Na-2H]- 270.88084 119.5
[M]+ 249.90562 126.7
[M]- 249.90672 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