CID 12201374

3-iodo-1-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C3H4IN3
SMILES
CN1C=NC(=N1)I
InChI
InChI=1S/C3H4IN3/c1-7-2-5-3(4)6-7/h2H,1H3
InChIKey
CAEPGFNWRQDVRV-UHFFFAOYSA-N
Compound name
3-iodo-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

208.94499 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.95227 118.2
[M+Na]+ 231.93421 121.9
[M-H]- 207.93771 111.7
[M+NH4]+ 226.97881 134.5
[M+K]+ 247.90815 127.0
[M+H-H2O]+ 191.94225 107.9
[M+HCOO]- 253.94319 136.4
[M+CH3COO]- 267.95884 175.1
[M+Na-2H]- 229.91966 114.5
[M]+ 208.94444 116.3
[M]- 208.94554 116.3
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