CID 10846901

2-amino-5-bromo-3-methoxybenzonitrile

Structural Information

Molecular Formula
C8H7BrN2O
SMILES
COC1=CC(=CC(=C1N)C#N)Br
InChI
InChI=1S/C8H7BrN2O/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3H,11H2,1H3
InChIKey
LTAUXXMHNXMZJB-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

225.97418 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.98146 136.7
[M+Na]+ 248.96340 150.9
[M-H]- 224.96690 141.4
[M+NH4]+ 244.00800 156.1
[M+K]+ 264.93734 139.6
[M+H-H2O]+ 208.97144 129.7
[M+HCOO]- 270.97238 158.0
[M+CH3COO]- 284.98803 200.4
[M+Na-2H]- 246.94885 143.0
[M]+ 225.97363 148.6
[M]- 225.97473 148.6
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