CID 4377707

1-bromo-4-isocyanatonaphthalene

Structural Information

Molecular Formula
C11H6BrNO
SMILES
C1=CC=C2C(=C1)C(=CC=C2Br)N=C=O
InChI
InChI=1S/C11H6BrNO/c12-10-5-6-11(13-7-14)9-4-2-1-3-8(9)10/h1-6H
InChIKey
VWVGFGCFRGMOLK-UHFFFAOYSA-N
Compound name
1-bromo-4-isocyanatonaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

246.96329 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.970566 141.8
[M+Na]+ 269.952508 154.6
[M-H]- 245.956014 150.6
[M+NH4]+ 264.997113 164.4
[M+K]+ 285.926448 143.1
[M+H-H2O]+ 229.960550 141.5
[M+HCOO]- 291.961491 166.0
[M+CH3COO]- 305.977141 193.9
[M+Na-2H]- 267.937956 152.3
[M]+ 246.96274142 161.6
[M]- 246.96383858 161.6
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