CID 57423042

2-amino-5-bromo-4-methoxybenzonitrile

Structural Information

Molecular Formula
C8H7BrN2O
SMILES
COC1=C(C=C(C(=C1)N)C#N)Br
InChI
InChI=1S/C8H7BrN2O/c1-12-8-3-7(11)5(4-10)2-6(8)9/h2-3H,11H2,1H3
InChIKey
URSQXNXCXICOQO-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

225.97418 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.981456 136.7
[M+Na]+ 248.963398 150.9
[M-H]- 224.966904 141.4
[M+NH4]+ 244.008003 156.1
[M+K]+ 264.937338 139.6
[M+H-H2O]+ 208.971440 129.7
[M+HCOO]- 270.972381 158.0
[M+CH3COO]- 284.988031 200.4
[M+Na-2H]- 246.948846 143.0
[M]+ 225.97363142 148.6
[M]- 225.97472858 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