CID 14411

Brn 0897637

Structural Information

Molecular Formula
C18H21N3OS
SMILES
CN(C)CCN1C2=C(C=C(C=C2)SC)NC3=CC=CC=C3C1=O
InChI
InChI=1S/C18H21N3OS/c1-20(2)10-11-21-17-9-8-13(23-3)12-16(17)19-15-7-5-4-6-14(15)18(21)22/h4-9,12,19H,10-11H2,1-3H3
InChIKey
AETRUJSDQSYGEQ-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-2-methylsulfanyl-11H-benzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.14053 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.147806 175.9
[M+Na]+ 350.129748 182.6
[M-H]- 326.133254 179.7
[M+NH4]+ 345.174353 189.3
[M+K]+ 366.103688 181.9
[M+H-H2O]+ 310.137790 168.3
[M+HCOO]- 372.138731 188.1
[M+CH3COO]- 386.154381 185.3
[M+Na-2H]- 348.115196 178.5
[M]+ 327.13998142 176.2
[M]- 327.14107858 176.2
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.