CID 22320962

Hc red no. 11

Structural Information

Molecular Formula
C12H18ClN3O6
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])NCC(CO)O)Cl)NCC(CO)O
InChI
InChI=1S/C12H18ClN3O6/c13-9-1-11(15-4-8(20)6-18)12(16(21)22)2-10(9)14-3-7(19)5-17/h1-2,7-8,14-15,17-20H,3-6H2
InChIKey
IJBOVPNSQXXDJB-UHFFFAOYSA-N
Compound name
3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1321
Patents

335.0884 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09568 170.5
[M+Na]+ 358.07762 177.8
[M+NH4]+ 353.12222 174.1
[M+K]+ 374.05156 178.2
[M-H]- 334.08112 170.2
[M+Na-2H]- 356.06307 171.1
[M]+ 335.08785 170.9
[M]- 335.08895 170.9
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