CID 137097

2-bromophenyl isocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1018
Patents

196.94763 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.95491 128.1
[M+Na]+ 219.93685 140.6
[M-H]- 195.94035 136.1
[M+NH4]+ 214.98145 151.5
[M+K]+ 235.91079 130.1
[M+H-H2O]+ 179.94489 128.1
[M+HCOO]- 241.94583 153.7
[M+CH3COO]- 255.96148 183.9
[M+Na-2H]- 217.92230 138.5
[M]+ 196.94708 147.3
[M]- 196.94818 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

literature stripe

Patent stripe

patents stripe