CID 90043818

(4-bromophenyl)(imino)(trifluoromethyl)-lambda6-sulfanone

Structural Information

Molecular Formula
C7H5BrF3NOS
SMILES
C1=CC(=CC=C1S(=N)(=O)C(F)(F)F)Br
InChI
InChI=1S/C7H5BrF3NOS/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4,12H
InChIKey
ZWHFEGBSMDHVGF-UHFFFAOYSA-N
Compound name
(4-bromophenyl)-imino-oxo-(trifluoromethyl)-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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

literature stripe

Patent stripe

patents stripe