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]+ 334.113936 181.9
[M+Na]+ 356.095878 193.0
[M-H]- 332.099384 184.0
[M+NH4]+ 351.140483 200.0
[M+K]+ 372.069818 188.0
[M+H-H2O]+ 316.103920 175.8
[M+HCOO]- 378.104861 187.0
[M+CH3COO]- 392.120511 191.6
[M+Na-2H]- 354.081326 179.2
[M]+ 333.10611142 184.4
[M]- 333.10720858 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.