CID 60136631

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

232.94499 Da
Monoisotopic Mass

0.9
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

literature stripe

Patent stripe

patents stripe