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

2834
Patents

299.14813 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.155406 165.7
[M+Na]+ 322.137348 168.9
[M-H]- 298.140854 167.4
[M+NH4]+ 317.181953 178.5
[M+K]+ 338.111288 163.5
[M+H-H2O]+ 282.145390 162.4
[M+HCOO]- 344.146331 190.0
[M+CH3COO]- 358.161981 201.2
[M+Na-2H]- 320.122796 170.9
[M]+ 299.14758142 166.6
[M]- 299.14867858 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