CID 442968

Tinctorine

Structural Information

Molecular Formula
C15H20N2O
SMILES
CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O
InChI
InChI=1S/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3/t11-,12+,13+/m0/s1
InChIKey
VUJISNFQYSHCGH-YNEHKIRRSA-N
Compound name
(1S,9R,10R)-11-methyl-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

244.15756 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.164836 157.2
[M+Na]+ 267.146778 165.2
[M-H]- 243.150284 157.7
[M+NH4]+ 262.191383 175.0
[M+K]+ 283.120718 160.0
[M+H-H2O]+ 227.154820 149.2
[M+HCOO]- 289.155761 171.1
[M+CH3COO]- 303.171411 167.9
[M+Na-2H]- 265.132226 162.4
[M]+ 244.15701142 155.4
[M]- 244.15810858 155.4
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