CID 624649

4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C8H3BrF3NS
SMILES
C1=CC(=C(C=C1Br)C(F)(F)F)N=C=S
InChI
InChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
InChIKey
GWLIKBAQYRDIID-UHFFFAOYSA-N
Compound name
4-bromo-1-isothiocyanato-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

280.91217 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.91945 141.4
[M+Na]+ 303.90139 155.3
[M-H]- 279.90489 146.0
[M+NH4]+ 298.94599 162.4
[M+K]+ 319.87533 141.9
[M+H-H2O]+ 263.90943 139.1
[M+HCOO]- 325.91037 157.0
[M+CH3COO]- 339.92602 196.8
[M+Na-2H]- 301.88684 146.6
[M]+ 280.91162 158.0
[M]- 280.91272 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

patents stripe