CID 3080530

Brn 3562542

Structural Information

Molecular Formula
C14H17N3O3S
SMILES
C1COCCN1CCNC2=C(SC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C14H17N3O3S/c18-17(19)14-13(11-3-1-2-4-12(11)21-14)15-5-6-16-7-9-20-10-8-16/h1-4,15H,5-10H2
InChIKey
WETXLLLKYIAKFP-UHFFFAOYSA-N
Compound name
N-(2-morpholin-4-ylethyl)-2-nitro-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.09906 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10634 164.5
[M+Na]+ 330.08828 169.5
[M-H]- 306.09178 171.0
[M+NH4]+ 325.13288 178.5
[M+K]+ 346.06222 162.4
[M+H-H2O]+ 290.09632 161.2
[M+HCOO]- 352.09726 181.7
[M+CH3COO]- 366.11291 197.5
[M+Na-2H]- 328.07373 170.4
[M]+ 307.09851 163.4
[M]- 307.09961 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.