CID 38507

40516-95-8

Structural Information

Molecular Formula
C12H19N3O2
SMILES
CCN(CC)CCNC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C12H19N3O2/c1-3-14(4-2)10-9-13-11-7-5-6-8-12(11)15(16)17/h5-8,13H,3-4,9-10H2,1-2H3
InChIKey
PTAKFIZKSZZSBU-UHFFFAOYSA-N
Compound name
N',N'-diethyl-N-(2-nitrophenyl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

237.14772 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.15500 154.1
[M+Na]+ 260.13694 165.0
[M+NH4]+ 255.18154 161.8
[M+K]+ 276.11088 161.2
[M-H]- 236.14044 158.6
[M+Na-2H]- 258.12239 160.2
[M]+ 237.14717 156.6
[M]- 237.14827 156.6
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