CID 58962

3-indolemethanol, 5-nitro-alpha-(trifluoromethyl)-

Structural Information

Molecular Formula
C10H7F3N2O3
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)C(C(F)(F)F)O
InChI
InChI=1S/C10H7F3N2O3/c11-10(12,13)9(16)7-4-14-8-2-1-5(15(17)18)3-6(7)8/h1-4,9,14,16H
InChIKey
IIQOJMXNXDESET-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(5-nitro-1H-indol-3-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.04086 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.048136 146.1
[M+Na]+ 283.030078 155.0
[M-H]- 259.033584 143.9
[M+NH4]+ 278.074683 162.4
[M+K]+ 299.004018 146.8
[M+H-H2O]+ 243.038120 142.8
[M+HCOO]- 305.039061 163.8
[M+CH3COO]- 319.054711 182.9
[M+Na-2H]- 281.015526 153.4
[M]+ 260.04031142 140.6
[M]- 260.04140858 140.6
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.