CID 512413

Schembl6319418

Structural Information

Molecular Formula
C23H24N2O2S
SMILES
CC(=C)CN1CCN(C(=O)C2=C1C3=C(S2)C=CC(=C3)OC)CC4=CC=CC=C4
InChI
InChI=1S/C23H24N2O2S/c1-16(2)14-24-11-12-25(15-17-7-5-4-6-8-17)23(26)22-21(24)19-13-18(27-3)9-10-20(19)28-22/h4-10,13H,1,11-12,14-15H2,2-3H3
InChIKey
QEILLHQYSSSXAF-UHFFFAOYSA-N
Compound name
4-benzyl-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

392.15585 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.16313 197.0
[M+Na]+ 415.14507 204.8
[M-H]- 391.14857 204.3
[M+NH4]+ 410.18967 209.7
[M+K]+ 431.11901 202.3
[M+H-H2O]+ 375.15311 189.5
[M+HCOO]- 437.15405 209.2
[M+CH3COO]- 451.16970 206.0
[M+Na-2H]- 413.13052 195.0
[M]+ 392.15530 198.9
[M]- 392.15640 198.9
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