CID 54102

78110-19-7

Structural Information

Molecular Formula
C19H23N3OS
SMILES
CN1C2=CC=CC=C2C(=O)N(C3=C1C=C(C=C3)SC)CCN(C)C
InChI
InChI=1S/C19H23N3OS/c1-20(2)11-12-22-17-10-9-14(24-4)13-18(17)21(3)16-8-6-5-7-15(16)19(22)23/h5-10,13H,11-12H2,1-4H3
InChIKey
YRMBNQKXFWQWGR-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-11-methyl-2-methylsulfanylbenzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1562 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.16348 180.3
[M+Na]+ 364.14542 187.7
[M-H]- 340.14892 185.5
[M+NH4]+ 359.19002 194.0
[M+K]+ 380.11936 187.5
[M+H-H2O]+ 324.15346 172.3
[M+HCOO]- 386.15440 193.4
[M+CH3COO]- 400.17005 190.1
[M+Na-2H]- 362.13087 181.9
[M]+ 341.15565 182.8
[M]- 341.15675 182.8
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.