CID 216324

Batabulin

Structural Information

Molecular Formula
C13H7F6NO3S
SMILES
COC1=C(C=C(C=C1)NS(=O)(=O)C2=C(C(=C(C(=C2F)F)F)F)F)F
InChI
InChI=1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3
InChIKey
ROZCIVXTLACYNY-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

8315
Patents

371.0051 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.012376 170.8
[M+Na]+ 393.994318 183.7
[M-H]- 369.997824 171.3
[M+NH4]+ 389.038923 183.9
[M+K]+ 409.968258 177.3
[M+H-H2O]+ 354.002360 158.5
[M+HCOO]- 416.003301 183.8
[M+CH3COO]- 430.018951 217.7
[M+Na-2H]- 391.979766 169.5
[M]+ 371.00455142 169.1
[M]- 371.00564858 169.1
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