CID 141001

3-bromophenyl isocyanate

Structural Information

Molecular Formula
C7H4BrNO
SMILES
C1=CC(=CC(=C1)Br)N=C=O
InChI
InChI=1S/C7H4BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey
VQVBCZQTXSHJGF-UHFFFAOYSA-N
Compound name
1-bromo-3-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1171
Patents

196.94763 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.954906 128.1
[M+Na]+ 219.936848 140.6
[M-H]- 195.940354 136.1
[M+NH4]+ 214.981453 151.5
[M+K]+ 235.910788 130.1
[M+H-H2O]+ 179.944890 128.1
[M+HCOO]- 241.945831 153.7
[M+CH3COO]- 255.961481 183.9
[M+Na-2H]- 217.922296 138.5
[M]+ 196.94708142 147.3
[M]- 196.94817858 147.3
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