CID 10467756

6-benzyl-4,5,7,8-tetrahydroimidazo[1,5-g][1,4]diazepin-2(1h)-thione

Structural Information

Molecular Formula
C14H17N3S
SMILES
C1CN(CCN2C1=CNC2=S)CC3=CC=CC=C3
InChI
InChI=1S/C14H17N3S/c18-14-15-10-13-6-7-16(8-9-17(13)14)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,15,18)
InChIKey
RBOBBTVSGOGVLW-UHFFFAOYSA-N
Compound name
7-benzyl-5,6,8,9-tetrahydro-2H-imidazo[1,5-d][1,4]diazepine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.11432 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12160 159.8
[M+Na]+ 282.10354 166.8
[M-H]- 258.10704 163.3
[M+NH4]+ 277.14814 174.4
[M+K]+ 298.07748 164.4
[M+H-H2O]+ 242.11158 151.3
[M+HCOO]- 304.11252 171.6
[M+CH3COO]- 318.12817 169.7
[M+Na-2H]- 280.08899 160.4
[M]+ 259.11377 154.9
[M]- 259.11487 154.9
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.