CID 512405

1-but-2-ynyl-9-ethoxy-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C17H18N2O2S
SMILES
CCOC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC#CC
InChI
InChI=1S/C17H18N2O2S/c1-3-5-9-19-10-8-18-17(20)16-15(19)13-11-12(21-4-2)6-7-14(13)22-16/h6-7,11H,4,8-10H2,1-2H3,(H,18,20)
InChIKey
FFDCCCCGFBRGRZ-UHFFFAOYSA-N
Compound name
1-but-2-ynyl-9-ethoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1089 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11618 175.9
[M+Na]+ 337.09812 186.4
[M-H]- 313.10162 177.3
[M+NH4]+ 332.14272 189.5
[M+K]+ 353.07206 181.8
[M+H-H2O]+ 297.10616 163.8
[M+HCOO]- 359.10710 183.3
[M+CH3COO]- 373.12275 184.1
[M+Na-2H]- 335.08357 174.9
[M]+ 314.10835 171.5
[M]- 314.10945 171.5
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.