CID 512385

Schembl6313387

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CCOC(=O)CN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)OC
InChI
InChI=1S/C16H18N2O4S/c1-3-22-13(19)9-18-7-6-17-16(20)15-14(18)11-8-10(21-2)4-5-12(11)23-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,20)
InChIKey
TYSUUVXPXWXVOS-UHFFFAOYSA-N
Compound name
ethyl 2-(9-methoxy-5-oxo-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

334.09872 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10600 175.3
[M+Na]+ 357.08794 182.8
[M-H]- 333.09144 178.6
[M+NH4]+ 352.13254 189.6
[M+K]+ 373.06188 182.8
[M+H-H2O]+ 317.09598 169.0
[M+HCOO]- 379.09692 187.3
[M+CH3COO]- 393.11257 206.2
[M+Na-2H]- 355.07339 175.5
[M]+ 334.09817 178.0
[M]- 334.09927 178.0
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.