CID 138396392

6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1h-benzotriazole

Structural Information

Molecular Formula
C9H4F7N3
SMILES
C1=CC2=NNN=C2C=C1C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C9H4F7N3/c10-7(8(11,12)13,9(14,15)16)4-1-2-5-6(3-4)18-19-17-5/h1-3H,(H,17,18,19)
InChIKey
LKNFUJGDOAXRHW-UHFFFAOYSA-N
Compound name
5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

287.02936 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.03664 154.6
[M+Na]+ 310.01858 166.6
[M-H]- 286.02208 146.3
[M+NH4]+ 305.06318 168.5
[M+K]+ 325.99252 160.8
[M+H-H2O]+ 270.02662 142.4
[M+HCOO]- 332.02756 163.3
[M+CH3COO]- 346.04321 195.1
[M+Na-2H]- 308.00403 161.3
[M]+ 287.02881 145.4
[M]- 287.02991 145.4
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

No patent data available for this compound.