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
3
Annotation Hits

0
References

1916
Patents

335.0884 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.095676 168.0
[M+Na]+ 358.077618 171.2
[M-H]- 334.081124 166.0
[M+NH4]+ 353.122223 178.2
[M+K]+ 374.051558 163.4
[M+H-H2O]+ 318.085660 167.2
[M+HCOO]- 380.086601 183.1
[M+CH3COO]- 394.102251 199.1
[M+Na-2H]- 356.063066 170.4
[M]+ 335.08785142 166.5
[M]- 335.08894858 166.5
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