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]+ 264.06308 153.9
[M+Na]+ 286.04502 163.3
[M-H]- 262.04852 158.5
[M+NH4]+ 281.08962 170.9
[M+K]+ 302.01896 158.6
[M+H-H2O]+ 246.05306 143.8
[M+HCOO]- 308.05400 176.6
[M+CH3COO]- 322.06965 199.3
[M+Na-2H]- 284.03047 160.1
[M]+ 263.05525 150.8
[M]- 263.05635 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.