CID 117369004

4-bromo-2-chloro-1-(isocyanatomethyl)benzene

Structural Information

Molecular Formula
C8H5BrClNO
SMILES
C1=CC(=C(C=C1Br)Cl)CN=C=O
InChI
InChI=1S/C8H5BrClNO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
InChIKey
XTUYHNQXBHGZRD-UHFFFAOYSA-N
Compound name
4-bromo-2-chloro-1-(isocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.9243 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.931576 138.2
[M+Na]+ 267.913518 152.1
[M-H]- 243.917024 146.2
[M+NH4]+ 262.958123 160.9
[M+K]+ 283.887458 139.2
[M+H-H2O]+ 227.921560 138.8
[M+HCOO]- 289.922501 159.0
[M+CH3COO]- 303.938151 191.4
[M+Na-2H]- 265.898966 146.9
[M]+ 244.92375142 159.8
[M]- 244.92484858 159.8
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.