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]+ 263.92400 126.1
[M+Na]+ 285.90594 129.8
[M-H]- 261.90944 114.9
[M+NH4]+ 280.95054 139.6
[M+K]+ 301.87988 133.2
[M+H-H2O]+ 245.91398 114.0
[M+HCOO]- 307.91492 138.4
[M+CH3COO]- 321.93057 180.0
[M+Na-2H]- 283.89139 121.0
[M]+ 262.91617 118.6
[M]- 262.91727 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