CID 3078798

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

Structural Information

Molecular Formula
C9H15N3O2S
SMILES
CN(C)CCCNC1=C(SC=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H15N3O2S/c1-11(2)6-3-5-10-8-4-7-15-9(8)12(13)14/h4,7,10H,3,5-6H2,1-2H3
InChIKey
KYEZTYDSJSXBIC-UHFFFAOYSA-N
Compound name
N',N'-dimethyl-N-(2-nitrothiophen-3-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.0885 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.09578 149.4
[M+Na]+ 252.07772 154.5
[M-H]- 228.08122 154.2
[M+NH4]+ 247.12232 168.7
[M+K]+ 268.05166 149.1
[M+H-H2O]+ 212.08576 146.8
[M+HCOO]- 274.08670 172.5
[M+CH3COO]- 288.10235 190.7
[M+Na-2H]- 250.06317 152.9
[M]+ 229.08795 150.3
[M]- 229.08905 150.3
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.