CID 3080524

Brn 3558162

Structural Information

Molecular Formula
C14H19N3O2S
SMILES
CCN(CC)CCNC1=C(SC2=CC=CC=C21)[N+](=O)[O-]
InChI
InChI=1S/C14H19N3O2S/c1-3-16(4-2)10-9-15-13-11-7-5-6-8-12(11)20-14(13)17(18)19/h5-8,15H,3-4,9-10H2,1-2H3
InChIKey
JFDXDXDFQHCIAP-UHFFFAOYSA-N
Compound name
N',N'-diethyl-N-(2-nitro-1-benzothiophen-3-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1198 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.127076 164.9
[M+Na]+ 316.109018 170.8
[M-H]- 292.112524 170.7
[M+NH4]+ 311.153623 182.9
[M+K]+ 332.082958 163.6
[M+H-H2O]+ 276.117060 162.1
[M+HCOO]- 338.118001 187.8
[M+CH3COO]- 352.133651 203.9
[M+Na-2H]- 314.094466 169.8
[M]+ 293.11925142 168.5
[M]- 293.12034858 168.5
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.