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]+ 218.15395 145.8
[M+Na]+ 240.13589 150.3
[M-H]- 216.13939 149.3
[M+NH4]+ 235.18049 162.0
[M+K]+ 256.10983 150.5
[M+H-H2O]+ 200.14393 139.9
[M+HCOO]- 262.14487 159.0
[M+CH3COO]- 276.16052 156.3
[M+Na-2H]- 238.12134 152.1
[M]+ 217.14612 138.0
[M]- 217.14722 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.