CID 3003926

41054-49-3

Structural Information

Molecular Formula
C21H16N2S2
SMILES
C1C(=NC2=CC=CC=C2NC1=S)C3=CC=C(C=C3)SC4=CC=CC=C4
InChI
InChI=1S/C21H16N2S2/c24-21-14-20(22-18-8-4-5-9-19(18)23-21)15-10-12-17(13-11-15)25-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24)
InChIKey
NOKVZZHHQACBIN-UHFFFAOYSA-N
Compound name
4-(4-phenylsulfanylphenyl)-1,3-dihydro-1,5-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

360.0755 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08278 187.1
[M+Na]+ 383.06472 194.0
[M-H]- 359.06822 193.6
[M+NH4]+ 378.10932 197.1
[M+K]+ 399.03866 189.3
[M+H-H2O]+ 343.07276 179.3
[M+HCOO]- 405.07370 194.6
[M+CH3COO]- 419.08935 195.0
[M+Na-2H]- 381.05017 188.0
[M]+ 360.07495 182.8
[M]- 360.07605 182.8
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

patents stripe