CID 5463775

93633-79-5

Structural Information

Molecular Formula
C11H17N3O4
SMILES
CNC1=C(C=C(C=C1)N(C)CC(CO)O)[N+](=O)[O-]
InChI
InChI=1S/C11H17N3O4/c1-12-10-4-3-8(5-11(10)14(17)18)13(2)6-9(16)7-15/h3-5,9,12,15-16H,6-7H2,1-2H3
InChIKey
ZYOJRYOHGSVALD-UHFFFAOYSA-N
Compound name
3-[N-methyl-4-(methylamino)-3-nitroanilino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1482
Patents

255.1219 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.129176 154.1
[M+Na]+ 278.111118 158.2
[M-H]- 254.114624 156.4
[M+NH4]+ 273.155723 168.9
[M+K]+ 294.085058 153.3
[M+H-H2O]+ 238.119160 151.8
[M+HCOO]- 300.120101 178.1
[M+CH3COO]- 314.135751 193.7
[M+Na-2H]- 276.096566 158.9
[M]+ 255.12135142 152.4
[M]- 255.12244858 152.4
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