CID 57520

Rocastine

Structural Information

Molecular Formula
C13H19N3OS
SMILES
CN1CC(OC2=C(C1=S)C=CC=N2)CCN(C)C
InChI
InChI=1S/C13H19N3OS/c1-15(2)8-6-10-9-16(3)13(18)11-5-4-7-14-12(11)17-10/h4-5,7,10H,6,8-9H2,1-3H3
InChIKey
DPPDPATYPQFYDL-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

442
Patents

265.12488 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13216 158.2
[M+Na]+ 288.11410 164.0
[M-H]- 264.11760 162.8
[M+NH4]+ 283.15870 172.2
[M+K]+ 304.08804 166.6
[M+H-H2O]+ 248.12214 150.0
[M+HCOO]- 310.12308 171.3
[M+CH3COO]- 324.13873 203.9
[M+Na-2H]- 286.09955 160.4
[M]+ 265.12433 158.1
[M]- 265.12543 158.1
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.