CID 522744

81038-44-0

Structural Information

Molecular Formula
C9H8BrNO2
SMILES
COC1=C(C(=CC(=C1)CC#N)Br)O
InChI
InChI=1S/C9H8BrNO2/c1-13-8-5-6(2-3-11)4-7(10)9(8)12/h4-5,12H,2H2,1H3
InChIKey
VMARCRAWRNPBBQ-UHFFFAOYSA-N
Compound name
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

240.97385 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.98113 138.6
[M+Na]+ 263.96307 152.9
[M-H]- 239.96657 142.6
[M+NH4]+ 259.00767 157.5
[M+K]+ 279.93701 141.5
[M+H-H2O]+ 223.97111 132.2
[M+HCOO]- 285.97205 158.4
[M+CH3COO]- 299.98770 198.9
[M+Na-2H]- 261.94852 144.9
[M]+ 240.97330 152.1
[M]- 240.97440 152.1
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