CID 18541880

238098-38-9

Structural Information

Molecular Formula
C10H6F7NO2
SMILES
CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)[N+](=O)[O-]
InChI
InChI=1S/C10H6F7NO2/c1-5-4-6(2-3-7(5)18(19)20)8(11,9(12,13)14)10(15,16)17/h2-4H,1H3
InChIKey
FHPZIZFWTWOOQW-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-1-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

305.0287 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.03598 152.8
[M+Na]+ 328.01792 162.4
[M-H]- 304.02142 148.5
[M+NH4]+ 323.06252 167.3
[M+K]+ 343.99186 155.1
[M+H-H2O]+ 288.02596 146.9
[M+HCOO]- 350.02690 166.2
[M+CH3COO]- 364.04255 197.7
[M+Na-2H]- 326.00337 159.7
[M]+ 305.02815 142.3
[M]- 305.02925 142.3
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