CID 2873796

380872-69-5

Structural Information

Molecular Formula
C21H23N3O4S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3C(=O)NC4=CC=CC=C4N3
InChI
InChI=1S/C21H23N3O4S/c1-2-28-21(27)18-12-7-3-6-10-16(12)29-20(18)24-17(25)11-15-19(26)23-14-9-5-4-8-13(14)22-15/h4-5,8-9,15,22H,2-3,6-7,10-11H2,1H3,(H,23,26)(H,24,25)
InChIKey
SECCSMLYJIENJQ-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.14093 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14821 193.7
[M+Na]+ 436.13015 197.4
[M-H]- 412.13365 195.5
[M+NH4]+ 431.17475 203.7
[M+K]+ 452.10409 191.4
[M+H-H2O]+ 396.13819 186.2
[M+HCOO]- 458.13913 200.1
[M+CH3COO]- 472.15478 200.0
[M+Na-2H]- 434.11560 191.8
[M]+ 413.14038 191.3
[M]- 413.14148 191.3
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.