CID 146049424

2411289-54-6

Structural Information

Molecular Formula
C7H5BrF3NOS
SMILES
C1=CC(=CC(=C1)Br)S(=N)(=O)C(F)(F)F
InChI
InChI=1S/C7H5BrF3NOS/c8-5-2-1-3-6(4-5)14(12,13)7(9,10)11/h1-4,12H
InChIKey
ITBGDNBUNNASFS-UHFFFAOYSA-N
Compound name
(3-bromophenyl)-imino-oxo-(trifluoromethyl)-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.92273 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.93001 143.1
[M+Na]+ 309.91195 156.1
[M-H]- 285.91545 146.2
[M+NH4]+ 304.95655 162.8
[M+K]+ 325.88589 142.8
[M+H-H2O]+ 269.91999 141.1
[M+HCOO]- 331.92093 156.3
[M+CH3COO]- 345.93658 193.5
[M+Na-2H]- 307.89740 149.7
[M]+ 286.92218 158.0
[M]- 286.92328 158.0
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.