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
3
Annotation Hits

0
References

4162
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 152.1
[M+Na]+ 303.05630 158.1
[M-H]- 279.05980 149.3
[M+NH4]+ 298.10090 165.6
[M+K]+ 319.03024 151.1
[M+H-H2O]+ 263.06434 148.4
[M+HCOO]- 325.06528 170.3
[M+CH3COO]- 339.08093 190.1
[M+Na-2H]- 301.04175 157.5
[M]+ 280.06653 145.6
[M]- 280.06763 145.6
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

patents stripe