CID 19617739

5-bromo-2-propoxybenzonitrile

Structural Information

Molecular Formula
C10H10BrNO
SMILES
CCCOC1=C(C=C(C=C1)Br)C#N
InChI
InChI=1S/C10H10BrNO/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6H,2,5H2,1H3
InChIKey
JSDHBNHQZRXINT-UHFFFAOYSA-N
Compound name
5-bromo-2-propoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

238.99458 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.001856 139.4
[M+Na]+ 261.983798 153.3
[M-H]- 237.987304 144.2
[M+NH4]+ 257.028403 158.9
[M+K]+ 277.957738 141.8
[M+H-H2O]+ 221.991840 132.8
[M+HCOO]- 283.992781 160.1
[M+CH3COO]- 298.008431 200.9
[M+Na-2H]- 259.969246 146.4
[M]+ 238.99403142 153.4
[M]- 238.99512858 153.4
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