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 169.6
[M+Na]+ 330.12466 175.0
[M-H]- 306.12816 175.2
[M+NH4]+ 325.16926 187.0
[M+K]+ 346.09860 167.6
[M+H-H2O]+ 290.13270 166.6
[M+HCOO]- 352.13364 192.1
[M+CH3COO]- 366.14929 206.9
[M+Na-2H]- 328.11011 174.0
[M]+ 307.13489 173.5
[M]- 307.13599 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.