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]+ 254.017496 147.7
[M+Na]+ 275.999438 158.1
[M-H]- 252.002944 155.0
[M+NH4]+ 271.044043 168.8
[M+K]+ 291.973378 147.1
[M+H-H2O]+ 236.007480 146.8
[M+HCOO]- 298.008421 170.9
[M+CH3COO]- 312.024071 196.0
[M+Na-2H]- 273.984886 154.5
[M]+ 253.00967142 167.5
[M]- 253.01076858 167.5
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.