CID 3078802

1,3-propanediamine, n,n-diethyl-n'-(2-nitro-3-thienyl)-, monohydrochloride

Structural Information

Molecular Formula
C11H19N3O2S
SMILES
CCN(CC)CCCNC1=C(SC=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H19N3O2S/c1-3-13(4-2)8-5-7-12-10-6-9-17-11(10)14(15)16/h6,9,12H,3-5,7-8H2,1-2H3
InChIKey
SZPMKTRDQBWLCQ-UHFFFAOYSA-N
Compound name
N',N'-diethyl-N-(2-nitrothiophen-3-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.1198 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.127076 158.6
[M+Na]+ 280.109018 162.8
[M-H]- 256.112524 163.1
[M+NH4]+ 275.153623 176.8
[M+K]+ 296.082958 157.0
[M+H-H2O]+ 240.117060 155.6
[M+HCOO]- 302.118001 181.0
[M+CH3COO]- 316.133651 196.7
[M+Na-2H]- 278.094466 161.1
[M]+ 257.11925142 160.2
[M]- 257.12034858 160.2
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

No patent data available for this compound.