CID 10399286

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

Structural Information

Molecular Formula
C8H3ClF3NO2
SMILES
C1=CC(=C(C=C1OC(F)(F)F)Cl)N=C=O
InChI
InChI=1S/C8H3ClF3NO2/c9-6-3-5(15-8(10,11)12)1-2-7(6)13-4-14/h1-3H
InChIKey
LXGXKVLGHHEBAR-UHFFFAOYSA-N
Compound name
2-chloro-1-isocyanato-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

236.98044 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.98772 140.0
[M+Na]+ 259.96966 151.3
[M-H]- 235.97316 141.8
[M+NH4]+ 255.01426 159.4
[M+K]+ 275.94360 147.4
[M+H-H2O]+ 219.97770 132.6
[M+HCOO]- 281.97864 159.0
[M+CH3COO]- 295.99429 191.4
[M+Na-2H]- 257.95511 146.7
[M]+ 236.97989 140.8
[M]- 236.98099 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

patents stripe