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]+ 244.11142 154.0
[M+Na]+ 266.09336 158.7
[M-H]- 242.09686 158.7
[M+NH4]+ 261.13796 172.7
[M+K]+ 282.06730 153.0
[M+H-H2O]+ 226.10140 151.2
[M+HCOO]- 288.10234 176.8
[M+CH3COO]- 302.11799 193.7
[M+Na-2H]- 264.07881 157.0
[M]+ 243.10359 155.3
[M]- 243.10469 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.