CID 165947248

1-chloro-2,4-difluoro-5-isocyanatobenzene

Structural Information

Molecular Formula
C7H2ClF2NO
SMILES
C1=C(C(=CC(=C1Cl)F)F)N=C=O
InChI
InChI=1S/C7H2ClF2NO/c8-4-1-7(11-3-12)6(10)2-5(4)9/h1-2H
InChIKey
XJQLSAFVODSNEM-UHFFFAOYSA-N
Compound name
1-chloro-2,4-difluoro-5-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.9793 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.98658 128.7
[M+Na]+ 211.96852 140.9
[M-H]- 187.97202 132.1
[M+NH4]+ 207.01312 150.3
[M+K]+ 227.94246 136.8
[M+H-H2O]+ 171.97656 122.5
[M+HCOO]- 233.97750 150.5
[M+CH3COO]- 247.99315 185.0
[M+Na-2H]- 209.95397 135.2
[M]+ 188.97875 129.9
[M]- 188.97985 129.9
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

No patent data available for this compound.