CID 2804805

Mls000851303

Structural Information

Molecular Formula
C11H14N4O4
SMILES
C1=CC(=C(C(=C1NCCO)C#N)NCCO)[N+](=O)[O-]
InChI
InChI=1S/C11H14N4O4/c12-7-8-9(13-3-5-16)1-2-10(15(18)19)11(8)14-4-6-17/h1-2,13-14,16-17H,3-6H2
InChIKey
QGBZZLLYHLIVEP-UHFFFAOYSA-N
Compound name
2,6-bis(2-hydroxyethylamino)-3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

266.1015 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.108776 160.8
[M+Na]+ 289.090718 167.3
[M-H]- 265.094224 161.3
[M+NH4]+ 284.135323 172.9
[M+K]+ 305.064658 161.0
[M+H-H2O]+ 249.098760 151.6
[M+HCOO]- 311.099701 180.9
[M+CH3COO]- 325.115351 203.4
[M+Na-2H]- 287.076166 165.6
[M]+ 266.10095142 153.5
[M]- 266.10204858 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.