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

1081
Patents

196.94763 Da
Monoisotopic Mass

3.5
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

No literature data available for this compound.

Patent stripe

patents stripe