CID 3064624

Benzo(3,4)cyclohept(1,2-b)(1,4)oxazine, 1,2,3,4a,5,6,7,11b-octahydro-, (e)-

Structural Information

Molecular Formula
C13H17NO
SMILES
C1C[C@H]2[C@H](C3=CC=CC=C3C1)NCCO2
InChI
InChI=1S/C13H17NO/c1-2-6-11-10(4-1)5-3-7-12-13(11)14-8-9-15-12/h1-2,4,6,12-14H,3,5,7-9H2/t12-,13-/m0/s1
InChIKey
SXWPCQVTPUKQRN-STQMWFEESA-N
Compound name
(2S,7S)-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.13101 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.138286 140.9
[M+Na]+ 226.120228 145.0
[M-H]- 202.123734 144.3
[M+NH4]+ 221.164833 157.4
[M+K]+ 242.094168 145.3
[M+H-H2O]+ 186.128270 135.1
[M+HCOO]- 248.129211 154.5
[M+CH3COO]- 262.144861 151.5
[M+Na-2H]- 224.105676 148.5
[M]+ 203.13046142 132.4
[M]- 203.13155858 132.4
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.