CID 86775144

1-bromo-2-(2-isocyanatobutyl)benzene

Structural Information

Molecular Formula
C11H12BrNO
SMILES
CCC(CC1=CC=CC=C1Br)N=C=O
InChI
InChI=1S/C11H12BrNO/c1-2-10(13-8-14)7-9-5-3-4-6-11(9)12/h3-6,10H,2,7H2,1H3
InChIKey
BYHWSGHVCGDISP-UHFFFAOYSA-N
Compound name
1-bromo-2-(2-isocyanatobutyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.01022 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.01750 147.1
[M+Na]+ 275.99944 150.1
[M+NH4]+ 271.04404 151.8
[M+K]+ 291.97338 149.2
[M-H]- 252.00294 148.3
[M+Na-2H]- 273.98489 151.0
[M]+ 253.00967 146.6
[M]- 253.01077 146.6
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.