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]+ 306.12708 165.5
[M+Na]+ 328.10902 170.1
[M-H]- 304.11252 171.1
[M+NH4]+ 323.15362 180.9
[M+K]+ 344.08296 161.3
[M+H-H2O]+ 288.11706 162.0
[M+HCOO]- 350.11800 182.9
[M+CH3COO]- 364.13365 198.2
[M+Na-2H]- 326.09447 170.0
[M]+ 305.11925 162.9
[M]- 305.12035 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.