CID 3078800

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

Structural Information

Molecular Formula
C10H17N3O2S
SMILES
CCN(CC)CCNC1=C(SC=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H17N3O2S/c1-3-12(4-2)7-6-11-9-5-8-16-10(9)13(14)15/h5,8,11H,3-4,6-7H2,1-2H3
InChIKey
GUTWJSXGUSSPNS-UHFFFAOYSA-N
Compound name
N',N'-diethyl-N-(2-nitrothiophen-3-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.10414 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.111416 154.0
[M+Na]+ 266.093358 158.7
[M-H]- 242.096864 158.7
[M+NH4]+ 261.137963 172.7
[M+K]+ 282.067298 153.0
[M+H-H2O]+ 226.101400 151.2
[M+HCOO]- 288.102341 176.8
[M+CH3COO]- 302.117991 193.7
[M+Na-2H]- 264.078806 157.0
[M]+ 243.10359142 155.3
[M]- 243.10468858 155.3
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.