CID 639666

2-(2-bromo-5-methoxyphenyl)acetonitrile

Structural Information

Molecular Formula
C9H8BrNO
SMILES
COC1=CC(=C(C=C1)Br)CC#N
InChI
InChI=1S/C9H8BrNO/c1-12-8-2-3-9(10)7(6-8)4-5-11/h2-3,6H,4H2,1H3
InChIKey
VSSZEBGUCILFSV-UHFFFAOYSA-N
Compound name
2-(2-bromo-5-methoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

224.97893 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98621 135.4
[M+Na]+ 247.96815 149.6
[M-H]- 223.97165 140.3
[M+NH4]+ 243.01275 155.4
[M+K]+ 263.94209 138.4
[M+H-H2O]+ 207.97619 129.0
[M+HCOO]- 269.97713 156.4
[M+CH3COO]- 283.99278 198.4
[M+Na-2H]- 245.95360 142.9
[M]+ 224.97838 149.0
[M]- 224.97948 149.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe