CID 3080523

128554-82-5

Structural Information

Molecular Formula
C13H17N3O2S
SMILES
CN(C)CCCNC1=C(SC2=CC=CC=C21)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O2S/c1-15(2)9-5-8-14-12-10-6-3-4-7-11(10)19-13(12)16(17)18/h3-4,6-7,14H,5,8-9H2,1-2H3
InChIKey
MNMLYJKQYUNBKK-UHFFFAOYSA-N
Compound name
N',N'-dimethyl-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

279.10416 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11144 159.1
[M+Na]+ 302.09338 170.1
[M+NH4]+ 297.13798 167.8
[M+K]+ 318.06732 166.0
[M-H]- 278.09688 164.1
[M+Na-2H]- 300.07883 164.8
[M]+ 279.10361 162.3
[M]- 279.10471 162.3
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.