CID 57903

100482-44-8

Structural Information

Molecular Formula
C11H8ClF6NO3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(CC(C(F)(F)F)(C(F)(F)F)O)Cl
InChI
InChI=1S/C11H8ClF6NO3/c12-8(6-2-1-3-7(4-6)19(21)22)5-9(20,10(13,14)15)11(16,17)18/h1-4,8,20H,5H2
InChIKey
UFLYCPKQNJKUGW-UHFFFAOYSA-N
Compound name
4-chloro-1,1,1-trifluoro-4-(3-nitrophenyl)-2-(trifluoromethyl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.0097 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.01698 161.0
[M+Na]+ 373.99892 168.8
[M-H]- 350.00242 155.9
[M+NH4]+ 369.04352 173.4
[M+K]+ 389.97286 160.1
[M+H-H2O]+ 334.00696 156.8
[M+HCOO]- 396.00790 168.7
[M+CH3COO]- 410.02355 200.1
[M+Na-2H]- 371.98437 167.2
[M]+ 351.00915 153.1
[M]- 351.01025 153.1
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

No patent data available for this compound.