CID 117280282

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

Structural Information

Molecular Formula
C8H5ClFNO
SMILES
C1=CC(=C(C=C1F)Cl)CN=C=O
InChI
InChI=1S/C8H5ClFNO/c9-8-3-7(10)2-1-6(8)4-11-5-12/h1-3H,4H2
InChIKey
DCALXPDWRLNGJK-UHFFFAOYSA-N
Compound name
2-chloro-4-fluoro-1-(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 131.7
[M+Na]+ 207.99358 142.5
[M-H]- 183.99708 136.0
[M+NH4]+ 203.03818 153.3
[M+K]+ 223.96752 138.6
[M+H-H2O]+ 168.00162 126.0
[M+HCOO]- 230.00256 154.2
[M+CH3COO]- 244.01821 184.1
[M+Na-2H]- 205.97903 138.9
[M]+ 185.00381 134.0
[M]- 185.00491 134.0
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.