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

18
Patents

238.99458 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.00186 139.4
[M+Na]+ 261.98380 153.3
[M-H]- 237.98730 144.2
[M+NH4]+ 257.02840 158.9
[M+K]+ 277.95774 141.8
[M+H-H2O]+ 221.99184 132.8
[M+HCOO]- 283.99278 160.1
[M+CH3COO]- 298.00843 200.9
[M+Na-2H]- 259.96925 146.4
[M]+ 238.99403 153.4
[M]- 238.99513 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