CID 21832405

102767-27-1

Structural Information

Molecular Formula
C12H19N3O5
SMILES
CN(CCO)C1=CC(=C(C=C1)NCC(CO)O)[N+](=O)[O-]
InChI
InChI=1S/C12H19N3O5/c1-14(4-5-16)9-2-3-11(12(6-9)15(19)20)13-7-10(18)8-17/h2-3,6,10,13,16-18H,4-5,7-8H2,1H3
InChIKey
ICMWDHODFTWYFK-UHFFFAOYSA-N
Compound name
3-[4-[2-hydroxyethyl(methyl)amino]-2-nitroanilino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

634
Patents

285.13248 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.13976 160.8
[M+Na]+ 308.12170 163.7
[M-H]- 284.12520 161.4
[M+NH4]+ 303.16630 173.4
[M+K]+ 324.09564 158.4
[M+H-H2O]+ 268.12974 158.1
[M+HCOO]- 330.13068 183.0
[M+CH3COO]- 344.14633 196.4
[M+Na-2H]- 306.10715 164.8
[M]+ 285.13193 158.8
[M]- 285.13303 158.8
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