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]+ 266.132156 158.2
[M+Na]+ 288.114098 164.0
[M-H]- 264.117604 162.8
[M+NH4]+ 283.158703 172.2
[M+K]+ 304.088038 166.6
[M+H-H2O]+ 248.122140 150.0
[M+HCOO]- 310.123081 171.3
[M+CH3COO]- 324.138731 203.9
[M+Na-2H]- 286.099546 160.4
[M]+ 265.12433142 158.1
[M]- 265.12542858 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

literature stripe

Patent stripe

patents stripe