CID 44185687

1178899-27-8

Structural Information

Molecular Formula
C12H7BrF9NOS
SMILES
CC(=O)N=S(C1=CC=C(C=C1)Br)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H7BrF9NOS/c1-6(24)23-25(8-4-2-7(13)3-5-8)12(21,22)10(16,17)9(14,15)11(18,19)20/h2-5H,1H3
InChIKey
ALLMSMRJFZFUBB-UHFFFAOYSA-N
Compound name
N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda4-sulfanylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

462.9288 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.93608 187.2
[M+Na]+ 485.91802 198.6
[M-H]- 461.92152 183.8
[M+NH4]+ 480.96262 199.9
[M+K]+ 501.89196 185.0
[M+H-H2O]+ 445.92606 179.5
[M+HCOO]- 507.92700 189.4
[M+CH3COO]- 521.94265 226.5
[M+Na-2H]- 483.90347 188.0
[M]+ 462.92825 194.7
[M]- 462.92935 194.7
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.