CID 1239830

3-iodo-1h-pyrazole

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2157
Patents

193.9341 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.941376 118.0
[M+Na]+ 216.923318 120.2
[M-H]- 192.926824 111.1
[M+NH4]+ 211.967923 135.1
[M+K]+ 232.897258 124.6
[M+H-H2O]+ 176.931360 108.4
[M+HCOO]- 238.932301 135.9
[M+CH3COO]- 252.947951 168.8
[M+Na-2H]- 214.908766 114.2
[M]+ 193.93355142 113.4
[M]- 193.93464858 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