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]+ 342.163476 180.3
[M+Na]+ 364.145418 187.7
[M-H]- 340.148924 185.5
[M+NH4]+ 359.190023 194.0
[M+K]+ 380.119358 187.5
[M+H-H2O]+ 324.153460 172.3
[M+HCOO]- 386.154401 193.4
[M+CH3COO]- 400.170051 190.1
[M+Na-2H]- 362.130866 181.9
[M]+ 341.15565142 182.8
[M]- 341.15674858 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.