CID 3001367

Imidazobenzodiazepinone deriv.

Structural Information

Molecular Formula
C17H20ClN3S
SMILES
CC(=CCN1CCN2C3=C4C1CCC4=C(C=C3NC2=S)Cl)C
InChI
InChI=1S/C17H20ClN3S/c1-10(2)5-6-20-7-8-21-16-13(19-17(21)22)9-12(18)11-3-4-14(20)15(11)16/h5,9,14H,3-4,6-8H2,1-2H3,(H,19,22)
InChIKey
IDVVAKCLRRWZNG-UHFFFAOYSA-N
Compound name
12-chloro-7-(3-methylbut-2-enyl)-2,4,7-triazatetracyclo[6.5.2.04,14.011,15]pentadeca-1(13),11,14-triene-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.10666 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11394 181.9
[M+Na]+ 356.09588 193.0
[M-H]- 332.09938 184.0
[M+NH4]+ 351.14048 200.0
[M+K]+ 372.06982 188.0
[M+H-H2O]+ 316.10392 175.8
[M+HCOO]- 378.10486 187.0
[M+CH3COO]- 392.12051 191.6
[M+Na-2H]- 354.08133 179.2
[M]+ 333.10611 184.4
[M]- 333.10721 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.