CID 58813053

1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol

Structural Information

Molecular Formula
C9H8F3NO3
SMILES
CC(C1=CC=C(C=C1)[N+](=O)[O-])(C(F)(F)F)O
InChI
InChI=1S/C9H8F3NO3/c1-8(14,9(10,11)12)6-2-4-7(5-3-6)13(15)16/h2-5,14H,1H3
InChIKey
VUESJESTGDDESM-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

235.04562 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.05290 141.9
[M+Na]+ 258.03484 149.7
[M-H]- 234.03834 140.9
[M+NH4]+ 253.07944 158.4
[M+K]+ 274.00878 143.3
[M+H-H2O]+ 218.04288 139.3
[M+HCOO]- 280.04382 160.2
[M+CH3COO]- 294.05947 181.2
[M+Na-2H]- 256.02029 150.6
[M]+ 235.04507 136.0
[M]- 235.04617 136.0
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