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]+ 254.01750 143.4
[M+Na]+ 275.99944 157.0
[M-H]- 252.00294 148.1
[M+NH4]+ 271.04404 162.5
[M+K]+ 291.97338 145.3
[M+H-H2O]+ 236.00748 136.7
[M+HCOO]- 298.00842 163.9
[M+CH3COO]- 312.02407 203.5
[M+Na-2H]- 273.98489 150.0
[M]+ 253.00967 157.7
[M]- 253.01077 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