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]+ 237.98357 127.7
[M+Na]+ 259.96551 130.3
[M-H]- 235.96901 121.1
[M+NH4]+ 255.01011 142.9
[M+K]+ 275.93945 135.3
[M+H-H2O]+ 219.97355 117.1
[M+HCOO]- 281.97449 144.4
[M+CH3COO]- 295.99014 181.5
[M+Na-2H]- 257.95096 121.8
[M]+ 236.97574 125.9
[M]- 236.97684 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