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]+ 211.97057 139.2
[M+Na]+ 233.95251 153.4
[M-H]- 209.95601 143.2
[M+NH4]+ 228.99711 158.9
[M+K]+ 249.92645 137.8
[M+H-H2O]+ 193.96055 137.3
[M+HCOO]- 255.96149 159.6
[M+CH3COO]- 269.97714 187.9
[M+Na-2H]- 231.93796 147.4
[M]+ 210.96274 150.1
[M]- 210.96384 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.