CID 4092624

1-chloro-2-fluoro-3-isocyanatobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
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

literature stripe

Patent stripe

patents stripe