CID 138395048

[n(e),s(s)]-n-(4-methylphenyl)methyleneperfluorobutanesulfinamide

Structural Information

Molecular Formula
C12H8F9NOS
SMILES
CC1=CC=C(C=C1)/C=N/[S@@](=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H8F9NOS/c1-7-2-4-8(5-3-7)6-22-24(23)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-6H,1H3/b22-6+/t24-/m0/s1
InChIKey
BJMMKNXYPAYRHL-SNWFQCDXSA-N
Compound name
(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

385.01828 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.025556 172.7
[M+Na]+ 408.007498 181.2
[M-H]- 384.011004 166.3
[M+NH4]+ 403.052103 184.6
[M+K]+ 423.981438 176.4
[M+H-H2O]+ 368.015540 159.1
[M+HCOO]- 430.016481 177.2
[M+CH3COO]- 444.032131 219.4
[M+Na-2H]- 405.992946 173.8
[M]+ 385.01773142 162.7
[M]- 385.01882858 162.7
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.