CID 5090703

5-bromo-2-butoxybenzonitrile

Structural Information

Molecular Formula
C11H12BrNO
SMILES
CCCCOC1=C(C=C(C=C1)Br)C#N
InChI
InChI=1S/C11H12BrNO/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7H,2-3,6H2,1H3
InChIKey
YDQWWLJODKVJMT-UHFFFAOYSA-N
Compound name
5-bromo-2-butoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

253.01022 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.017496 143.4
[M+Na]+ 275.999438 157.0
[M-H]- 252.002944 148.1
[M+NH4]+ 271.044043 162.5
[M+K]+ 291.973378 145.3
[M+H-H2O]+ 236.007480 136.7
[M+HCOO]- 298.008421 163.9
[M+CH3COO]- 312.024071 203.5
[M+Na-2H]- 273.984886 150.0
[M]+ 253.00967142 157.7
[M]- 253.01076858 157.7
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