CID 4367050

3,3,7,8-tetramethyl-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one

Structural Information

Molecular Formula
C21H24N2OS
SMILES
CC1=CC2=C(C=C1C)NC3=C(C(N2)C4=CC=CS4)C(=O)CC(C3)(C)C
InChI
InChI=1S/C21H24N2OS/c1-12-8-14-15(9-13(12)2)23-20(18-6-5-7-25-18)19-16(22-14)10-21(3,4)11-17(19)24/h5-9,20,22-23H,10-11H2,1-4H3
InChIKey
GNKYXIFUGIFCKE-UHFFFAOYSA-N
Compound name
2,3,9,9-tetramethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.16095 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16823 187.3
[M+Na]+ 375.15017 195.2
[M-H]- 351.15367 191.9
[M+NH4]+ 370.19477 202.4
[M+K]+ 391.12411 190.9
[M+H-H2O]+ 335.15821 180.5
[M+HCOO]- 397.15915 195.1
[M+CH3COO]- 411.17480 195.8
[M+Na-2H]- 373.13562 185.1
[M]+ 352.16040 183.3
[M]- 352.16150 183.3
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

No patent data available for this compound.