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

7
Patents

222.96065 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.96793 122.1
[M+Na]+ 245.94987 126.3
[M-H]- 221.95337 115.9
[M+NH4]+ 240.99447 138.3
[M+K]+ 261.92381 131.2
[M+H-H2O]+ 205.95791 112.0
[M+HCOO]- 267.95885 140.1
[M+CH3COO]- 281.97450 179.0
[M+Na-2H]- 243.93532 117.2
[M]+ 222.96010 121.0
[M]- 222.96120 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