CID 129960347

4-chloro-2-isocyanato-1-(trifluoromethoxy)benzene

Structural Information

Molecular Formula
C8H3ClF3NO2
SMILES
C1=CC(=C(C=C1Cl)N=C=O)OC(F)(F)F
InChI
InChI=1S/C8H3ClF3NO2/c9-5-1-2-7(15-8(10,11)12)6(3-5)13-4-14/h1-3H
InChIKey
CRFWZCXOLOSXFK-UHFFFAOYSA-N
Compound name
4-chloro-2-isocyanato-1-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.98044 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.987716 140.0
[M+Na]+ 259.969658 151.3
[M-H]- 235.973164 141.8
[M+NH4]+ 255.014263 159.4
[M+K]+ 275.943598 147.4
[M+H-H2O]+ 219.977700 132.6
[M+HCOO]- 281.978641 159.0
[M+CH3COO]- 295.994291 191.4
[M+Na-2H]- 257.955106 146.7
[M]+ 236.97989142 140.8
[M]- 236.98098858 140.8
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.