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]+ 258.12708 158.6
[M+Na]+ 280.10902 162.8
[M-H]- 256.11252 163.1
[M+NH4]+ 275.15362 176.8
[M+K]+ 296.08296 157.0
[M+H-H2O]+ 240.11706 155.6
[M+HCOO]- 302.11800 181.0
[M+CH3COO]- 316.13365 196.7
[M+Na-2H]- 278.09447 161.1
[M]+ 257.11925 160.2
[M]- 257.12035 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.