CID 155971314

1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene

Structural Information

Molecular Formula
C10H5F6NO
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CN=C=O
InChI
InChI=1S/C10H5F6NO/c11-9(12,13)7-1-6(4-17-5-18)2-8(3-7)10(14,15)16/h1-3H,4H2
InChIKey
UPHWLPRHCFQGHT-UHFFFAOYSA-N
Compound name
1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.02753 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.03481 149.8
[M+Na]+ 292.01675 160.2
[M-H]- 268.02025 147.7
[M+NH4]+ 287.06135 166.9
[M+K]+ 307.99069 156.4
[M+H-H2O]+ 252.02479 139.1
[M+HCOO]- 314.02573 167.5
[M+CH3COO]- 328.04138 200.0
[M+Na-2H]- 290.00220 154.6
[M]+ 269.02698 143.2
[M]- 269.02808 143.2
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.