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]+ 294.12708 164.9
[M+Na]+ 316.10902 170.8
[M-H]- 292.11252 170.7
[M+NH4]+ 311.15362 182.9
[M+K]+ 332.08296 163.6
[M+H-H2O]+ 276.11706 162.1
[M+HCOO]- 338.11800 187.8
[M+CH3COO]- 352.13365 203.9
[M+Na-2H]- 314.09447 169.8
[M]+ 293.11925 168.5
[M]- 293.12035 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.