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]+ 245.93158 138.2
[M+Na]+ 267.91352 152.1
[M-H]- 243.91702 146.2
[M+NH4]+ 262.95812 160.9
[M+K]+ 283.88746 139.2
[M+H-H2O]+ 227.92156 138.8
[M+HCOO]- 289.92250 159.0
[M+CH3COO]- 303.93815 191.4
[M+Na-2H]- 265.89897 146.9
[M]+ 244.92375 159.8
[M]- 244.92485 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.