CID 22337699

4-(trifluoromethyl)benzyl isocyanate

Structural Information

Molecular Formula
C9H6F3NO
SMILES
C1=CC(=CC=C1CN=C=O)C(F)(F)F
InChI
InChI=1S/C9H6F3NO/c10-9(11,12)8-3-1-7(2-4-8)5-13-6-14/h1-4H,5H2
InChIKey
MBBQXHDBRSSIKS-UHFFFAOYSA-N
Compound name
1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

201.04015 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.04743 136.3
[M+Na]+ 224.02937 145.6
[M-H]- 200.03287 137.8
[M+NH4]+ 219.07397 156.1
[M+K]+ 240.00331 142.9
[M+H-H2O]+ 184.03741 128.0
[M+HCOO]- 246.03835 159.3
[M+CH3COO]- 260.05400 187.4
[M+Na-2H]- 222.01482 143.5
[M]+ 201.03960 133.6
[M]- 201.04070 133.6
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