CID 57883344

3-iodo-1,4-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C5H7IN2
SMILES
CC1=CN(N=C1I)C
InChI
InChI=1S/C5H7IN2/c1-4-3-8(2)7-5(4)6/h3H,1-2H3
InChIKey
DZKLEICJWIZWGU-UHFFFAOYSA-N
Compound name
3-iodo-1,4-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
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

No literature data available for this compound.

Patent stripe

patents stripe