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]+ 261.04814 146.1
[M+Na]+ 283.03008 155.0
[M-H]- 259.03358 143.9
[M+NH4]+ 278.07468 162.4
[M+K]+ 299.00402 146.8
[M+H-H2O]+ 243.03812 142.8
[M+HCOO]- 305.03906 163.8
[M+CH3COO]- 319.05471 182.9
[M+Na-2H]- 281.01553 153.4
[M]+ 260.04031 140.6
[M]- 260.04141 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.