CID 19852139

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

Structural Information

Molecular Formula
C8H3BrF3NO
SMILES
C1=CC(=C(C=C1N=C=O)Br)C(F)(F)F
InChI
InChI=1S/C8H3BrF3NO/c9-7-3-5(13-4-14)1-2-6(7)8(10,11)12/h1-3H
InChIKey
KOTRZYAVPSBGQY-UHFFFAOYSA-N
Compound name
2-bromo-4-isocyanato-1-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

264.935 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.942276 145.4
[M+Na]+ 287.924218 158.9
[M-H]- 263.927724 149.9
[M+NH4]+ 282.968823 166.3
[M+K]+ 303.898158 147.1
[M+H-H2O]+ 247.932260 142.9
[M+HCOO]- 309.933201 166.1
[M+CH3COO]- 323.948851 195.2
[M+Na-2H]- 285.909666 152.9
[M]+ 264.93445142 161.2
[M]- 264.93554858 161.2
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