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]+ 186.011636 131.7
[M+Na]+ 207.993578 142.5
[M-H]- 183.997084 136.0
[M+NH4]+ 203.038183 153.3
[M+K]+ 223.967518 138.6
[M+H-H2O]+ 168.001620 126.0
[M+HCOO]- 230.002561 154.2
[M+CH3COO]- 244.018211 184.1
[M+Na-2H]- 205.979026 138.9
[M]+ 185.00381142 134.0
[M]- 185.00490858 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.