CID 66509451

3-iodo-1,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C5H7IN2
SMILES
CC1=CC(=NN1C)I
InChI
InChI=1S/C5H7IN2/c1-4-3-5(6)7-8(4)2/h3H,1-2H3
InChIKey
HTGYBABURKWGBS-UHFFFAOYSA-N
Compound name
3-iodo-1,5-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

221.9654 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.97268 123.7
[M+Na]+ 244.95462 127.3
[M-H]- 220.95812 118.6
[M+NH4]+ 239.99922 141.1
[M+K]+ 260.92856 132.1
[M+H-H2O]+ 204.96266 114.2
[M+HCOO]- 266.96360 142.5
[M+CH3COO]- 280.97925 179.1
[M+Na-2H]- 242.94007 118.2
[M]+ 221.96485 122.3
[M]- 221.96595 122.3
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