CID 4658506

1,1,1,3,3,3-hexafluoroisopropyl 4-amino-3,5-dibromobenzenesulfonate

Structural Information

Molecular Formula
C9H5Br2F6NO3S
SMILES
C1=C(C=C(C(=C1Br)N)Br)S(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H5Br2F6NO3S/c10-4-1-3(2-5(11)6(4)18)22(19,20)21-7(8(12,13)14)9(15,16)17/h1-2,7H,18H2
InChIKey
LHCIBRRUFMPRDZ-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoropropan-2-yl 4-amino-3,5-dibromobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

478.8261 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.83338 174.4
[M+Na]+ 501.81532 185.8
[M-H]- 477.81882 174.8
[M+NH4]+ 496.85992 187.3
[M+K]+ 517.78926 167.8
[M+H-H2O]+ 461.82336 177.0
[M+HCOO]- 523.82430 178.1
[M+CH3COO]- 537.83995 225.0
[M+Na-2H]- 499.80077 176.1
[M]+ 478.82555 202.3
[M]- 478.82665 202.3
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