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 147.7
[M+Na]+ 275.99944 158.1
[M-H]- 252.00294 155.0
[M+NH4]+ 271.04404 168.8
[M+K]+ 291.97338 147.1
[M+H-H2O]+ 236.00748 146.8
[M+HCOO]- 298.00842 170.9
[M+CH3COO]- 312.02407 196.0
[M+Na-2H]- 273.98489 154.5
[M]+ 253.00967 167.5
[M]- 253.01077 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.