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]+ 328.14781 175.6
[M+Na]+ 350.12975 186.8
[M+NH4]+ 345.17435 183.1
[M+K]+ 366.10369 178.8
[M-H]- 326.13325 178.3
[M+Na-2H]- 348.11520 180.2
[M]+ 327.13998 178.5
[M]- 327.14108 178.5
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.