CID 126684262

4-iodo-1-(propan-2-yl)-1h-1,2,3-triazole

Structural Information

Molecular Formula
C5H8IN3
SMILES
CC(C)N1C=C(N=N1)I
InChI
InChI=1S/C5H8IN3/c1-4(2)9-3-5(6)7-8-9/h3-4H,1-2H3
InChIKey
CLTHJWSYBBIHQZ-UHFFFAOYSA-N
Compound name
4-iodo-1-propan-2-yltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

236.97629 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.983566 127.7
[M+Na]+ 259.965508 130.3
[M-H]- 235.969014 121.1
[M+NH4]+ 255.010113 142.9
[M+K]+ 275.939448 135.3
[M+H-H2O]+ 219.973550 117.1
[M+HCOO]- 281.974491 144.4
[M+CH3COO]- 295.990141 181.5
[M+Na-2H]- 257.950956 121.8
[M]+ 236.97574142 125.9
[M]- 236.97683858 125.9
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