CID 90020648

2-[3-nitro-5-(trifluoromethyl)phenyl]ethan-1-ol

Structural Information

Molecular Formula
C9H8F3NO3
SMILES
C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])CCO
InChI
InChI=1S/C9H8F3NO3/c10-9(11,12)7-3-6(1-2-14)4-8(5-7)13(15)16/h3-5,14H,1-2H2
InChIKey
BECXDDIXGXIHMR-UHFFFAOYSA-N
Compound name
2-[3-nitro-5-(trifluoromethyl)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 142.7
[M+Na]+ 258.03484 151.0
[M-H]- 234.03834 141.7
[M+NH4]+ 253.07944 159.4
[M+K]+ 274.00878 144.1
[M+H-H2O]+ 218.04288 139.7
[M+HCOO]- 280.04382 162.6
[M+CH3COO]- 294.05947 182.0
[M+Na-2H]- 256.02029 149.5
[M]+ 235.04507 137.8
[M]- 235.04617 137.8
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