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]+ 308.142716 169.6
[M+Na]+ 330.124658 175.0
[M-H]- 306.128164 175.2
[M+NH4]+ 325.169263 187.0
[M+K]+ 346.098598 167.6
[M+H-H2O]+ 290.132700 166.6
[M+HCOO]- 352.133641 192.1
[M+CH3COO]- 366.149291 206.9
[M+Na-2H]- 328.110106 174.0
[M]+ 307.13489142 173.5
[M]- 307.13598858 173.5
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.