CID 3002113

7-chloro-4-phenyl-3,5-dihydro-1h-pyrido[3,2-e][1,4]diazepine-2-thione

Structural Information

Molecular Formula
C14H12ClN3S
SMILES
C1C2=C(C=CC(=N2)Cl)NC(=S)CN1C3=CC=CC=C3
InChI
InChI=1S/C14H12ClN3S/c15-13-7-6-11-12(16-13)8-18(9-14(19)17-11)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,19)
InChIKey
SXKTTYYLIZTXQJ-UHFFFAOYSA-N
Compound name
7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.04404 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05132 162.7
[M+Na]+ 312.03326 171.6
[M-H]- 288.03676 165.7
[M+NH4]+ 307.07786 175.3
[M+K]+ 328.00720 168.3
[M+H-H2O]+ 272.04130 153.9
[M+HCOO]- 334.04224 169.3
[M+CH3COO]- 348.05789 172.3
[M+Na-2H]- 310.01871 165.3
[M]+ 289.04349 158.9
[M]- 289.04459 158.9
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.