CID 512398

Schembl6310774

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
COC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC4=CC=CC=C4OC
InChI
InChI=1S/C20H20N2O3S/c1-24-14-7-8-17-15(11-14)18-19(26-17)20(23)21-9-10-22(18)12-13-5-3-4-6-16(13)25-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)
InChIKey
OVYOQENSKNOTJJ-UHFFFAOYSA-N
Compound name
9-methoxy-1-[(2-methoxyphenyl)methyl]-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

3
Patents

368.11948 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 188.4
[M+Na]+ 391.10870 196.9
[M-H]- 367.11220 194.9
[M+NH4]+ 386.15330 201.5
[M+K]+ 407.08264 195.0
[M+H-H2O]+ 351.11674 181.3
[M+HCOO]- 413.11768 201.2
[M+CH3COO]- 427.13333 198.0
[M+Na-2H]- 389.09415 188.6
[M]+ 368.11893 190.3
[M]- 368.12003 190.3
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