CID 12150394

2-chloro-4-fluoro-1-isocyanatobenzene

Structural Information

Molecular Formula
C7H3ClFNO
SMILES
C1=CC(=C(C=C1F)Cl)N=C=O
InChI
InChI=1S/C7H3ClFNO/c8-6-3-5(9)1-2-7(6)10-4-11/h1-3H
InChIKey
ABZXFFSLKUIGHE-UHFFFAOYSA-N
Compound name
2-chloro-4-fluoro-1-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

170.98872 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.995996 126.9
[M+Na]+ 193.977938 138.2
[M-H]- 169.981444 131.4
[M+NH4]+ 189.022543 149.1
[M+K]+ 209.951878 134.5
[M+H-H2O]+ 153.985980 121.5
[M+HCOO]- 215.986921 149.7
[M+CH3COO]- 230.002571 181.1
[M+Na-2H]- 191.963386 134.7
[M]+ 170.98817142 128.9
[M]- 170.98926858 128.9
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

patents stripe