CID 83382813

5-iodo-1-methyl-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C5H4IN3
SMILES
CN1C(=C(C=N1)C#N)I
InChI
InChI=1S/C5H4IN3/c1-9-5(6)4(2-7)3-8-9/h3H,1H3
InChIKey
ZYZMMVPDXOHBOY-UHFFFAOYSA-N
Compound name
5-iodo-1-methylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

232.94499 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.95227 125.0
[M+Na]+ 255.93421 130.3
[M-H]- 231.93771 119.9
[M+NH4]+ 250.97881 139.8
[M+K]+ 271.90815 133.8
[M+H-H2O]+ 215.94225 108.9
[M+HCOO]- 277.94319 140.5
[M+CH3COO]- 291.95884 192.3
[M+Na-2H]- 253.91966 120.3
[M]+ 232.94444 118.8
[M]- 232.94554 118.8
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