CID 257252

Nsc85188

Structural Information

Molecular Formula
C4H2F7NOS
SMILES
C(=S=O)(C(C(C(F)(F)F)(F)F)(F)F)N
InChI
InChI=1S/C4H2F7NOS/c5-2(6,1(12)14-13)3(7,8)4(9,10)11/h12H2
InChIKey
APZGFEILASGUEL-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,4-heptafluoro-1-sulfinylbutan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.97453 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.98181 137.1
[M+Na]+ 267.96375 145.6
[M-H]- 243.96725 128.3
[M+NH4]+ 263.00835 153.7
[M+K]+ 283.93769 142.4
[M+H-H2O]+ 227.97179 127.0
[M+HCOO]- 289.97273 144.0
[M+CH3COO]- 303.98838 190.0
[M+Na-2H]- 265.94920 138.4
[M]+ 244.97398 126.3
[M]- 244.97508 126.3
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

No patent data available for this compound.