CID 19612367

1-chloro-3-fluoro-5-isocyanatobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

170.98872 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.99600 127.8
[M+Na]+ 193.97794 141.6
[M+NH4]+ 189.02254 136.5
[M+K]+ 209.95188 134.1
[M-H]- 169.98144 129.6
[M+Na-2H]- 191.96339 135.7
[M]+ 170.98817 130.4
[M]- 170.98927 130.4
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