CID 69021408

1188446-85-6

Structural Information

Molecular Formula
C8H4F3NO
SMILES
C1=CC(=CC=C1C(F)(F)F)OC#N
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)13-5-12/h1-4H
InChIKey
IUAYPQIYMWDTPZ-UHFFFAOYSA-N
Compound name
[4-(trifluoromethyl)phenyl] cyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

187.0245 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.031776 131.8
[M+Na]+ 210.013718 142.8
[M-H]- 186.017224 131.8
[M+NH4]+ 205.058323 149.6
[M+K]+ 225.987658 140.0
[M+H-H2O]+ 170.021760 117.8
[M+HCOO]- 232.022701 149.0
[M+CH3COO]- 246.038351 193.0
[M+Na-2H]- 207.999166 138.3
[M]+ 187.02395142 124.1
[M]- 187.02504858 124.1
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