CID 22222821

1-[(2'-methoxyethyl)amino]-2-nitro-4-[di-(2'-hydroxyethyl)amino]benzene

Structural Information

Molecular Formula
C13H21N3O5
SMILES
COCCNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-]
InChI
InChI=1S/C13H21N3O5/c1-21-9-4-14-12-3-2-11(10-13(12)16(19)20)15(5-7-17)6-8-18/h2-3,10,14,17-18H,4-9H2,1H3
InChIKey
YCAQIPZHGGRGEI-UHFFFAOYSA-N
Compound name
2-[N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-3-nitroanilino]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2055
Patents

299.14813 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15541 165.7
[M+Na]+ 322.13735 168.9
[M-H]- 298.14085 167.4
[M+NH4]+ 317.18195 178.5
[M+K]+ 338.11129 163.5
[M+H-H2O]+ 282.14539 162.4
[M+HCOO]- 344.14633 190.0
[M+CH3COO]- 358.16198 201.2
[M+Na-2H]- 320.12280 170.9
[M]+ 299.14758 166.6
[M]- 299.14868 166.6
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