CID 2733314

16588-74-2

Structural Information

Molecular Formula
C9H3F6NO
SMILES
C1=C(C=C(C=C1C(F)(F)F)N=C=O)C(F)(F)F
InChI
InChI=1S/C9H3F6NO/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
InChIKey
NRSSOFNMWSJECS-UHFFFAOYSA-N
Compound name
1-isocyanato-3,5-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

962
Patents

255.01189 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.01917 145.0
[M+Na]+ 278.00111 155.8
[M-H]- 254.00461 143.1
[M+NH4]+ 273.04571 162.6
[M+K]+ 293.97505 152.3
[M+H-H2O]+ 238.00915 134.5
[M+HCOO]- 300.01009 163.0
[M+CH3COO]- 314.02574 197.0
[M+Na-2H]- 275.98656 150.4
[M]+ 255.01134 138.0
[M]- 255.01244 138.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe