CID 15342561

16588-72-0

Structural Information

Molecular Formula
C8H3F3N2O3
SMILES
C1=CC(=C(C=C1N=C=O)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H3F3N2O3/c9-8(10,11)6-3-5(12-4-14)1-2-7(6)13(15)16/h1-3H
InChIKey
YCZPVAWKLUWQBP-UHFFFAOYSA-N
Compound name
4-isocyanato-1-nitro-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

232.00958 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01686 139.0
[M+Na]+ 254.99880 148.3
[M-H]- 231.00230 140.9
[M+NH4]+ 250.04340 156.7
[M+K]+ 270.97274 142.1
[M+H-H2O]+ 215.00684 135.3
[M+HCOO]- 277.00778 163.5
[M+CH3COO]- 291.02343 186.5
[M+Na-2H]- 252.98425 147.6
[M]+ 232.00903 135.1
[M]- 232.01013 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe