CID 41793

56223-91-7

Structural Information

Molecular Formula
C12H18N4O4
SMILES
CCN(CC)CCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H18N4O4/c1-3-14(4-2)8-7-13-11-6-5-10(15(17)18)9-12(11)16(19)20/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKey
HGZRREOJHASMOE-UHFFFAOYSA-N
Compound name
N-(2,4-dinitrophenyl)-N',N'-diethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

282.1328 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14008 163.6
[M+Na]+ 305.12202 166.9
[M-H]- 281.12552 167.9
[M+NH4]+ 300.16662 177.2
[M+K]+ 321.09596 158.1
[M+H-H2O]+ 265.13006 164.6
[M+HCOO]- 327.13100 190.7
[M+CH3COO]- 341.14665 199.1
[M+Na-2H]- 303.10747 170.6
[M]+ 282.13225 162.1
[M]- 282.13335 162.1
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