CID 5463805

104333-00-8

Structural Information

Molecular Formula
C10H11F3N2O4
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])NCC(CO)O
InChI
InChI=1S/C10H11F3N2O4/c11-10(12,13)6-1-2-8(9(3-6)15(18)19)14-4-7(17)5-16/h1-3,7,14,16-17H,4-5H2
InChIKey
XDHQHBSDKYPJRG-UHFFFAOYSA-N
Compound name
3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4152
Patents

280.06708 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07436 149.7
[M+Na]+ 303.05630 156.5
[M+NH4]+ 298.10090 153.1
[M+K]+ 319.03024 156.6
[M-H]- 279.05980 146.2
[M+Na-2H]- 301.04175 151.7
[M]+ 280.06653 149.0
[M]- 280.06763 149.0
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