CID 3046540

Brn 1263288

Structural Information

Molecular Formula
C18H26N2O3S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(C)(N3CCC=CC3)O
InChI
InChI=1S/C18H26N2O3S/c1-3-23-17(21)15-13-9-5-6-10-14(13)24-16(15)19-18(2,22)20-11-7-4-8-12-20/h4,7,19,22H,3,5-6,8-12H2,1-2H3
InChIKey
DXOVIEUULMJYPB-UHFFFAOYSA-N
Compound name
ethyl 2-[[1-(3,6-dihydro-2H-pyridin-1-yl)-1-hydroxyethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1664 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17368 182.5
[M+Na]+ 373.15562 185.4
[M-H]- 349.15912 185.9
[M+NH4]+ 368.20022 196.3
[M+K]+ 389.12956 181.6
[M+H-H2O]+ 333.16366 175.6
[M+HCOO]- 395.16460 191.9
[M+CH3COO]- 409.18025 209.9
[M+Na-2H]- 371.14107 182.1
[M]+ 350.16585 180.8
[M]- 350.16695 180.8
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.