CID 371097

Nsc645044

Structural Information

Molecular Formula
C17H16N2OS
SMILES
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3N=C(C2)SC
InChI
InChI=1S/C17H16N2OS/c1-20-13-9-7-12(8-10-13)16-11-17(21-2)19-15-6-4-3-5-14(15)18-16/h3-10H,11H2,1-2H3
InChIKey
WTJZQIABEHYFKS-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-4-methylsulfanyl-3H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

296.09833 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10561 168.6
[M+Na]+ 319.08755 176.9
[M-H]- 295.09105 174.9
[M+NH4]+ 314.13215 182.3
[M+K]+ 335.06149 176.1
[M+H-H2O]+ 279.09559 160.6
[M+HCOO]- 341.09653 183.9
[M+CH3COO]- 355.11218 179.4
[M+Na-2H]- 317.07300 172.4
[M]+ 296.09778 169.7
[M]- 296.09888 169.7
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

patents stripe