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]+ 230.095776 149.4
[M+Na]+ 252.077718 154.5
[M-H]- 228.081224 154.2
[M+NH4]+ 247.122323 168.7
[M+K]+ 268.051658 149.1
[M+H-H2O]+ 212.085760 146.8
[M+HCOO]- 274.086701 172.5
[M+CH3COO]- 288.102351 190.7
[M+Na-2H]- 250.063166 152.9
[M]+ 229.08795142 150.3
[M]- 229.08904858 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.