CID 3064623

2h-(1)benzothiepino(5,4-b)(1,4)oxazine, 3,4,4a,5,6,11b-hexahydro-, (e)-

Structural Information

Molecular Formula
C12H15NOS
SMILES
C1CSC2=CC=CC=C2[C@@H]3[C@@H]1NCCO3
InChI
InChI=1S/C12H15NOS/c1-2-4-11-9(3-1)12-10(5-8-15-11)13-6-7-14-12/h1-4,10,12-13H,5-8H2/t10-,12-/m1/s1
InChIKey
MBQZCDLUSIQFDD-ZYHUDNBSSA-N
Compound name
(4aR,11bR)-3,4,4a,5,6,11b-hexahydro-2H-[1]benzothiepino[5,4-b][1,4]oxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.08743 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09471 143.5
[M+Na]+ 244.07665 147.7
[M-H]- 220.08015 146.9
[M+NH4]+ 239.12125 159.8
[M+K]+ 260.05059 148.3
[M+H-H2O]+ 204.08469 138.2
[M+HCOO]- 266.08563 152.7
[M+CH3COO]- 280.10128 153.8
[M+Na-2H]- 242.06210 148.8
[M]+ 221.08688 136.9
[M]- 221.08798 136.9
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.