CID 3080525

128554-84-7

Structural Information

Molecular Formula
C15H21N3O2S
SMILES
CCN(CC)CCCNC1=C(SC2=CC=CC=C21)[N+](=O)[O-]
InChI
InChI=1S/C15H21N3O2S/c1-3-17(4-2)11-7-10-16-14-12-8-5-6-9-13(12)21-15(14)18(19)20/h5-6,8-9,16H,3-4,7,10-11H2,1-2H3
InChIKey
XCDVAIVFCBYSGG-UHFFFAOYSA-N
Compound name
N',N'-diethyl-N-(2-nitro-1-benzothiophen-3-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.13544 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14272 167.9
[M+Na]+ 330.12466 178.6
[M+NH4]+ 325.16926 176.3
[M+K]+ 346.09860 173.9
[M-H]- 306.12816 172.8
[M+Na-2H]- 328.11011 173.1
[M]+ 307.13489 171.1
[M]- 307.13599 171.1
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.