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 175.9
[M+Na]+ 350.12975 182.6
[M-H]- 326.13325 179.7
[M+NH4]+ 345.17435 189.3
[M+K]+ 366.10369 181.9
[M+H-H2O]+ 310.13779 168.3
[M+HCOO]- 372.13873 188.1
[M+CH3COO]- 386.15438 185.3
[M+Na-2H]- 348.11520 178.5
[M]+ 327.13998 176.2
[M]- 327.14108 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.