CID 14368497

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

Structural Information

Molecular Formula
C8H3ClF3NO
SMILES
C1=CC(=C(C=C1N=C=O)Cl)C(F)(F)F
InChI
InChI=1S/C8H3ClF3NO/c9-7-3-5(13-4-14)1-2-6(7)8(10,11)12/h1-3H
InChIKey
HCWZJEXQULSHSD-UHFFFAOYSA-N
Compound name
2-chloro-4-isocyanato-1-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

178
Patents

220.98552 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.99280 137.1
[M+Na]+ 243.97474 148.5
[M-H]- 219.97824 138.9
[M+NH4]+ 239.01934 157.2
[M+K]+ 259.94868 144.0
[M+H-H2O]+ 203.98278 129.9
[M+HCOO]- 265.98372 155.9
[M+CH3COO]- 279.99937 189.3
[M+Na-2H]- 241.96019 143.7
[M]+ 220.98497 136.5
[M]- 220.98607 136.5
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