CID 71264099

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

Structural Information

Molecular Formula
C4H6IN3
SMILES
CC1=C(N=NN1C)I
InChI
InChI=1S/C4H6IN3/c1-3-4(5)6-7-8(3)2/h1-2H3
InChIKey
IBHJATUAVSGNAE-UHFFFAOYSA-N
Compound name
4-iodo-1,5-dimethyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

222.96065 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.967926 122.1
[M+Na]+ 245.949868 126.3
[M-H]- 221.953374 115.9
[M+NH4]+ 240.994473 138.3
[M+K]+ 261.923808 131.2
[M+H-H2O]+ 205.957910 112.0
[M+HCOO]- 267.958851 140.1
[M+CH3COO]- 281.974501 179.0
[M+Na-2H]- 243.935316 117.2
[M]+ 222.96010142 121.0
[M]- 222.96119858 121.0
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