CID 117280284

2-chloro-1-fluoro-3-(isocyanatomethyl)benzene

Structural Information

Molecular Formula
C8H5ClFNO
SMILES
C1=CC(=C(C(=C1)F)Cl)CN=C=O
InChI
InChI=1S/C8H5ClFNO/c9-8-6(4-11-5-12)2-1-3-7(8)10/h1-3H,4H2
InChIKey
GPAUVBOOLNGINP-UHFFFAOYSA-N
Compound name
2-chloro-1-fluoro-3-(isocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.00436 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.01164 132.4
[M+Na]+ 207.99358 146.0
[M+NH4]+ 203.03818 140.9
[M+K]+ 223.96752 138.3
[M-H]- 183.99708 134.1
[M+Na-2H]- 205.97903 140.0
[M]+ 185.00381 135.0
[M]- 185.00491 135.0
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.