CID 3072190

Benzene, 1,3-bis(trifluoromethyl)-5-isocyano-

Structural Information

Molecular Formula
C9H3F6N
SMILES
[C-]#[N+]C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H3F6N/c1-16-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h2-4H
InChIKey
CJMAPYVIPSWVSC-UHFFFAOYSA-N
Compound name
1-isocyano-3,5-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

239.01697 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.02425 141.5
[M+Na]+ 262.00619 152.6
[M-H]- 238.00969 137.0
[M+NH4]+ 257.05079 156.6
[M+K]+ 277.98013 144.1
[M+H-H2O]+ 222.01423 130.4
[M+HCOO]- 284.01517 153.2
[M+CH3COO]- 298.03082 193.9
[M+Na-2H]- 259.99164 147.1
[M]+ 239.01642 125.9
[M]- 239.01752 125.9
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