CID 15389743

S32504

Structural Information

Molecular Formula
C16H22N2O2
SMILES
CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)C(=O)N
InChI
InChI=1S/C16H22N2O2/c1-2-7-18-8-9-20-15-13-10-12(16(17)19)4-3-11(13)5-6-14(15)18/h3-4,10,14-15H,2,5-9H2,1H3,(H2,17,19)/t14-,15-/m1/s1
InChIKey
XKTRZPQOQOCNJU-HUUCEWRRSA-N
Compound name
(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

22
Patents

274.16812 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.175396 164.9
[M+Na]+ 297.157338 169.8
[M-H]- 273.160844 167.7
[M+NH4]+ 292.201943 179.8
[M+K]+ 313.131278 166.9
[M+H-H2O]+ 257.165380 156.7
[M+HCOO]- 319.166321 178.5
[M+CH3COO]- 333.181971 203.7
[M+Na-2H]- 295.142786 168.4
[M]+ 274.16757142 161.0
[M]- 274.16866858 161.0
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