CID 54319206

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

Structural Information

Molecular Formula
C3H4IN3
SMILES
CC1=NNN=C1I
InChI
InChI=1S/C3H4IN3/c1-2-3(4)6-7-5-2/h1H3,(H,5,6,7)
InChIKey
SQKUNGOSEZNJHG-UHFFFAOYSA-N
Compound name
4-iodo-5-methyl-2H-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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 120.2
[M+Na]+ 231.93421 123.4
[M-H]- 207.93771 112.4
[M+NH4]+ 226.97881 135.8
[M+K]+ 247.90815 127.7
[M+H-H2O]+ 191.94225 110.1
[M+HCOO]- 253.94319 137.0
[M+CH3COO]- 267.95884 172.5
[M+Na-2H]- 229.91966 115.8
[M]+ 208.94444 116.5
[M]- 208.94554 116.5
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