CID 3069515

Ethyl o-(2-thenoylmercaptopropionylglycyloxy)benzoate

Structural Information

Molecular Formula
C19H19NO6S2
SMILES
CCOC(=O)C1=CC=CC=C1OC(=O)CNC(=O)C(C)SC(=O)C2=CC=CS2
InChI
InChI=1S/C19H19NO6S2/c1-3-25-18(23)13-7-4-5-8-14(13)26-16(21)11-20-17(22)12(2)28-19(24)15-9-6-10-27-15/h4-10,12H,3,11H2,1-2H3,(H,20,22)
InChIKey
FKDAYYMVBAPGAQ-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.06537 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.07265 200.5
[M+Na]+ 444.05459 203.4
[M-H]- 420.05809 206.0
[M+NH4]+ 439.09919 211.7
[M+K]+ 460.02853 200.3
[M+H-H2O]+ 404.06263 192.9
[M+HCOO]- 466.06357 210.8
[M+CH3COO]- 480.07922 221.3
[M+Na-2H]- 442.04004 195.5
[M]+ 421.06482 207.3
[M]- 421.06592 207.3
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

patents stripe