CID 97115

3,5-dimethyl-4-iodo-1h-pyrazole

Structural Information

Molecular Formula
C5H7IN2
SMILES
CC1=C(C(=NN1)C)I
InChI
InChI=1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKey
MZZXIXHKDJNBJQ-UHFFFAOYSA-N
Compound name
4-iodo-3,5-dimethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

263
Patents

221.9654 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.97268 125.7
[M+Na]+ 244.95462 128.9
[M-H]- 220.95812 119.4
[M+NH4]+ 239.99922 142.4
[M+K]+ 260.92856 132.8
[M+H-H2O]+ 204.96266 116.4
[M+HCOO]- 266.96360 143.1
[M+CH3COO]- 280.97925 176.6
[M+Na-2H]- 242.94007 119.6
[M]+ 221.96485 122.5
[M]- 221.96595 122.5
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