CID 3080526

Brn 3559199

Structural Information

Molecular Formula
C14H17N3O2S
SMILES
C1CCN(C1)CCNC2=C(SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C14H17N3O2S/c18-17(19)14-13(11-5-1-2-6-12(11)20-14)15-7-10-16-8-3-4-9-16/h1-2,5-6,15H,3-4,7-10H2
InChIKey
SJMSKMVNGCCFQW-UHFFFAOYSA-N
Compound name
2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.10416 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.11144 163.9
[M+Na]+ 314.09338 170.1
[M-H]- 290.09688 170.6
[M+NH4]+ 309.13798 182.0
[M+K]+ 330.06732 162.0
[M+H-H2O]+ 274.10142 161.4
[M+HCOO]- 336.10236 184.0
[M+CH3COO]- 350.11801 195.0
[M+Na-2H]- 312.07883 167.4
[M]+ 291.10361 163.4
[M]- 291.10471 163.4
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.