CID 77022

4-iodopyrazole

Structural Information

Molecular Formula
C3H3IN2
SMILES
C1=C(C=NN1)I
InChI
InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
InChIKey
LLNQWPTUJJYTTE-UHFFFAOYSA-N
Compound name
4-iodo-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

3093
Patents

193.9341 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.94138 118.0
[M+Na]+ 216.92332 120.2
[M-H]- 192.92682 111.1
[M+NH4]+ 211.96792 135.1
[M+K]+ 232.89726 124.6
[M+H-H2O]+ 176.93136 108.4
[M+HCOO]- 238.93230 135.9
[M+CH3COO]- 252.94795 168.8
[M+Na-2H]- 214.90877 114.2
[M]+ 193.93355 113.4
[M]- 193.93465 113.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe