CID 22502123

1-bromo-3-isocyanato-5-(trifluoromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

264.935 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.94228 145.4
[M+Na]+ 287.92422 158.9
[M-H]- 263.92772 149.9
[M+NH4]+ 282.96882 166.3
[M+K]+ 303.89816 147.1
[M+H-H2O]+ 247.93226 142.9
[M+HCOO]- 309.93320 166.1
[M+CH3COO]- 323.94885 195.2
[M+Na-2H]- 285.90967 152.9
[M]+ 264.93445 161.2
[M]- 264.93555 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