CID 15801041

114087-41-1

Structural Information

Molecular Formula
C13H21N3O5
SMILES
CCN(CCO)C1=CC(=C(C=C1)NCC(CO)O)[N+](=O)[O-]
InChI
InChI=1S/C13H21N3O5/c1-2-15(5-6-17)10-3-4-12(13(7-10)16(20)21)14-8-11(19)9-18/h3-4,7,11,14,17-19H,2,5-6,8-9H2,1H3
InChIKey
KNSAGOFQHRECFA-UHFFFAOYSA-N
Compound name
3-[4-[ethyl(2-hydroxyethyl)amino]-2-nitroanilino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

241
Patents

299.14813 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.155406 165.4
[M+Na]+ 322.137348 167.9
[M-H]- 298.140854 165.8
[M+NH4]+ 317.181953 177.5
[M+K]+ 338.111288 162.4
[M+H-H2O]+ 282.145390 162.5
[M+HCOO]- 344.146331 187.3
[M+CH3COO]- 358.161981 199.5
[M+Na-2H]- 320.122796 169.0
[M]+ 299.14758142 163.8
[M]- 299.14867858 163.8
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