CID 3073489

149338-22-7

Structural Information

Molecular Formula
C15H18ClN3O3S
SMILES
C1COCCN1CCCNC2=C(SC3=C2C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H18ClN3O3S/c16-11-2-3-13-12(10-11)14(15(23-13)19(20)21)17-4-1-5-18-6-8-22-9-7-18/h2-3,10,17H,1,4-9H2
InChIKey
VGNOMCPCRSLRMN-UHFFFAOYSA-N
Compound name
5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitro-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.07574 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.08302 178.3
[M+Na]+ 378.06496 183.9
[M-H]- 354.06846 184.5
[M+NH4]+ 373.10956 191.3
[M+K]+ 394.03890 175.3
[M+H-H2O]+ 338.07300 175.7
[M+HCOO]- 400.07394 190.3
[M+CH3COO]- 414.08959 205.2
[M+Na-2H]- 376.05041 182.2
[M]+ 355.07519 179.9
[M]- 355.07629 179.9
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.