CID 31527

Sm-307

Structural Information

Molecular Formula
C20H25N3O3S
SMILES
CCS(=O)(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3C(=O)N2CCN(C)C)C
InChI
InChI=1S/C20H25N3O3S/c1-5-27(25,26)15-10-11-18-19(14-15)23(13-12-21(2)3)20(24)16-8-6-7-9-17(16)22(18)4/h6-11,14H,5,12-13H2,1-4H3
InChIKey
ZIQFOGAGKMHTRM-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-3-ethylsulfonyl-11-methylbenzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.16165 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16893 191.7
[M+Na]+ 410.15087 198.8
[M-H]- 386.15437 196.9
[M+NH4]+ 405.19547 203.3
[M+K]+ 426.12481 199.6
[M+H-H2O]+ 370.15891 183.8
[M+HCOO]- 432.15985 203.6
[M+CH3COO]- 446.17550 226.2
[M+Na-2H]- 408.13632 194.2
[M]+ 387.16110 195.4
[M]- 387.16220 195.4
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.