CID 15602477

121287-02-3

Structural Information

Molecular Formula
C12H13F6NO4S2
SMILES
CC(C)(C)C1=CC=C(C=C1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C12H13F6NO4S2/c1-10(2,3)8-4-6-9(7-5-8)19(24(20,21)11(13,14)15)25(22,23)12(16,17)18/h4-7H,1-3H3
InChIKey
JSAPQUASEXOFNZ-UHFFFAOYSA-N
Compound name
N-(4-tert-butylphenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

413.019 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.02628 179.1
[M+Na]+ 436.00822 186.5
[M-H]- 412.01172 175.7
[M+NH4]+ 431.05282 189.8
[M+K]+ 451.98216 182.6
[M+H-H2O]+ 396.01626 167.8
[M+HCOO]- 458.01720 181.0
[M+CH3COO]- 472.03285 219.1
[M+Na-2H]- 433.99367 183.4
[M]+ 413.01845 175.9
[M]- 413.01955 175.9
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