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

12
Patents

187.0245 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03178 131.8
[M+Na]+ 210.01372 142.8
[M-H]- 186.01722 131.8
[M+NH4]+ 205.05832 149.6
[M+K]+ 225.98766 140.0
[M+H-H2O]+ 170.02176 117.8
[M+HCOO]- 232.02270 149.0
[M+CH3COO]- 246.03835 193.0
[M+Na-2H]- 207.99917 138.3
[M]+ 187.02395 124.1
[M]- 187.02505 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