CID 3064621

(e)-2,3,4,4a,5,6,7,11b-octahydro-10-methylbenzo(6,7)cyclohept(1,2-b)(1,4)oxazine

Structural Information

Molecular Formula
C14H19NO
SMILES
CC1=CC2=C(CCC[C@H]3[C@H]2OCCN3)C=C1
InChI
InChI=1S/C14H19NO/c1-10-5-6-11-3-2-4-13-14(12(11)9-10)16-8-7-15-13/h5-6,9,13-15H,2-4,7-8H2,1H3/t13-,14-/m0/s1
InChIKey
XVHWDJSHXYVRHW-KBPBESRZSA-N
Compound name
(2S,7S)-14-methyl-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.14667 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.153946 145.8
[M+Na]+ 240.135888 150.3
[M-H]- 216.139394 149.3
[M+NH4]+ 235.180493 162.0
[M+K]+ 256.109828 150.5
[M+H-H2O]+ 200.143930 139.9
[M+HCOO]- 262.144871 159.0
[M+CH3COO]- 276.160521 156.3
[M+Na-2H]- 238.121336 152.1
[M]+ 217.14612142 138.0
[M]- 217.14721858 138.0
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.