CID 512409

Schembl6313342

Structural Information

Molecular Formula
C18H22N2O2S
SMILES
CCN1CCN(C2=C(C1=O)SC3=C2C=C(C=C3)OC)CC(=C)C
InChI
InChI=1S/C18H22N2O2S/c1-5-19-8-9-20(11-12(2)3)16-14-10-13(22-4)6-7-15(14)23-17(16)18(19)21/h6-7,10H,2,5,8-9,11H2,1,3-4H3
InChIKey
CEVSQCQNNRVILZ-UHFFFAOYSA-N
Compound name
4-ethyl-9-methoxy-1-(2-methylprop-2-enyl)-2,3-dihydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

330.1402 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14748 177.2
[M+Na]+ 353.12942 185.5
[M-H]- 329.13292 181.8
[M+NH4]+ 348.17402 192.8
[M+K]+ 369.10336 184.4
[M+H-H2O]+ 313.13746 170.8
[M+HCOO]- 375.13840 189.5
[M+CH3COO]- 389.15405 187.5
[M+Na-2H]- 351.11487 175.6
[M]+ 330.13965 180.0
[M]- 330.14075 180.0
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.