CID 3080528

Brn 3561380

Structural Information

Molecular Formula
C15H19N3O2S
SMILES
C1CCN(CC1)CCNC2=C(SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C15H19N3O2S/c19-18(20)15-14(12-6-2-3-7-13(12)21-15)16-8-11-17-9-4-1-5-10-17/h2-3,6-7,16H,1,4-5,8-11H2
InChIKey
HIUGSPXIOFNUGC-UHFFFAOYSA-N
Compound name
2-nitro-N-(2-piperidin-1-ylethyl)-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1198 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.127076 165.5
[M+Na]+ 328.109018 170.1
[M-H]- 304.112524 171.1
[M+NH4]+ 323.153623 180.9
[M+K]+ 344.082958 161.3
[M+H-H2O]+ 288.117060 162.0
[M+HCOO]- 350.118001 182.9
[M+CH3COO]- 364.133651 198.2
[M+Na-2H]- 326.094466 170.0
[M]+ 305.11925142 162.9
[M]- 305.12034858 162.9
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.