CID 70307784

1823945-37-4

Structural Information

Molecular Formula
C3HF3IN3
SMILES
C1(=NC(=NN1)I)C(F)(F)F
InChI
InChI=1S/C3HF3IN3/c4-3(5,6)1-8-2(7)10-9-1/h(H,8,9,10)
InChIKey
HZFFDSWSDQARSG-UHFFFAOYSA-N
Compound name
3-iodo-5-(trifluoromethyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

262.91672 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.923996 126.1
[M+Na]+ 285.905938 129.8
[M-H]- 261.909444 114.9
[M+NH4]+ 280.950543 139.6
[M+K]+ 301.879878 133.2
[M+H-H2O]+ 245.913980 114.0
[M+HCOO]- 307.914921 138.4
[M+CH3COO]- 321.930571 180.0
[M+Na-2H]- 283.891386 121.0
[M]+ 262.91617142 118.6
[M]- 262.91726858 118.6
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