CID 155971316

2-isocyanato-4'-(trifluoromethyl)-1,1'-biphenyl

Structural Information

Molecular Formula
C14H8F3NO
SMILES
C1=CC=C(C(=C1)C2=CC=C(C=C2)C(F)(F)F)N=C=O
InChI
InChI=1S/C14H8F3NO/c15-14(16,17)11-7-5-10(6-8-11)12-3-1-2-4-13(12)18-9-19/h1-8H
InChIKey
XWSVQACBUSGKQB-UHFFFAOYSA-N
Compound name
1-isocyanato-2-[4-(trifluoromethyl)phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.0558 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.063076 153.9
[M+Na]+ 286.045018 163.3
[M-H]- 262.048524 158.5
[M+NH4]+ 281.089623 170.9
[M+K]+ 302.018958 158.6
[M+H-H2O]+ 246.053060 143.8
[M+HCOO]- 308.054001 176.6
[M+CH3COO]- 322.069651 199.3
[M+Na-2H]- 284.030466 160.1
[M]+ 263.05525142 150.8
[M]- 263.05634858 150.8
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.