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

7
Patents

237.14772 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.154996 154.2
[M+Na]+ 260.136938 158.4
[M-H]- 236.140444 158.6
[M+NH4]+ 255.181543 171.1
[M+K]+ 276.110878 153.3
[M+H-H2O]+ 220.144980 151.3
[M+HCOO]- 282.145921 181.4
[M+CH3COO]- 296.161571 196.0
[M+Na-2H]- 258.122386 160.7
[M]+ 237.14717142 154.1
[M]- 237.14826858 154.1
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