CID 3060338

Brn 5135296

Structural Information

Molecular Formula
C20H26N2O3S
SMILES
CCN(CC)CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H26N2O3S/c1-5-22(6-2)12-13-25-20(24)17-14(3)15(4)26-19(17)21-18(23)16-10-8-7-9-11-16/h7-11H,5-6,12-13H2,1-4H3,(H,21,23)
InChIKey
OCNTVJXOTCZNOD-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-benzamido-4,5-dimethylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.1664 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.17368 192.9
[M+Na]+ 397.15562 197.7
[M-H]- 373.15912 200.9
[M+NH4]+ 392.20022 207.5
[M+K]+ 413.12956 194.7
[M+H-H2O]+ 357.16366 184.6
[M+HCOO]- 419.16460 212.2
[M+CH3COO]- 433.18025 225.0
[M+Na-2H]- 395.14107 189.0
[M]+ 374.16585 199.7
[M]- 374.16695 199.7
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.