CID 156685965

2-bromo-1-isocyano-3-methoxybenzene

Structural Information

Molecular Formula
C8H6BrNO
SMILES
COC1=CC=CC(=C1Br)[N+]#[C-]
InChI
InChI=1S/C8H6BrNO/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5H,2H3
InChIKey
WDDRTTMAWSSFIS-UHFFFAOYSA-N
Compound name
2-bromo-1-isocyano-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.96329 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.970566 139.2
[M+Na]+ 233.952508 153.4
[M-H]- 209.956014 143.2
[M+NH4]+ 228.997113 158.9
[M+K]+ 249.926448 137.8
[M+H-H2O]+ 193.960550 137.3
[M+HCOO]- 255.961491 159.6
[M+CH3COO]- 269.977141 187.9
[M+Na-2H]- 231.937956 147.4
[M]+ 210.96274142 150.1
[M]- 210.96383858 150.1
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

No patent data available for this compound.