CID 4322604

Dtxsid60896229

Structural Information

Molecular Formula
C10H4F9N3O2S
SMILES
C1=CC=C2C(=C1)N=NN2S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H4F9N3O2S/c11-7(12,9(15,16)17)8(13,14)10(18,19)25(23,24)22-6-4-2-1-3-5(6)20-21-22/h1-4H
InChIKey
JBEJWIIKJQZKJL-UHFFFAOYSA-N
Compound name
1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzotriazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

400.98804 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.99532 177.7
[M+Na]+ 423.97726 190.1
[M-H]- 399.98076 168.9
[M+NH4]+ 419.02186 187.8
[M+K]+ 439.95120 184.9
[M+H-H2O]+ 383.98530 164.7
[M+HCOO]- 445.98624 178.5
[M+CH3COO]- 460.00189 213.9
[M+Na-2H]- 421.96271 183.4
[M]+ 400.98749 170.6
[M]- 400.98859 170.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe