CID 512429

1-[(3-methoxyphenyl)methyl]-9-methylsulfanyl-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C20H20N2O2S2
SMILES
COC1=CC=CC(=C1)CN2CCNC(=O)C3=C2C4=C(S3)C=CC(=C4)SC
InChI
InChI=1S/C20H20N2O2S2/c1-24-14-5-3-4-13(10-14)12-22-9-8-21-20(23)19-18(22)16-11-15(25-2)6-7-17(16)26-19/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,23)
InChIKey
QWVADOOTLYUJCU-UHFFFAOYSA-N
Compound name
1-[(3-methoxyphenyl)methyl]-9-methylsulfanyl-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

384.09662 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10390 191.9
[M+Na]+ 407.08584 200.2
[M-H]- 383.08934 197.6
[M+NH4]+ 402.13044 204.6
[M+K]+ 423.05978 197.2
[M+H-H2O]+ 367.09388 185.7
[M+HCOO]- 429.09482 199.5
[M+CH3COO]- 443.11047 200.5
[M+Na-2H]- 405.07129 190.5
[M]+ 384.09607 193.4
[M]- 384.09717 193.4
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.