CID 205042

Dehydrobufotenine

Structural Information

Molecular Formula
C12H15N2O
SMILES
C[N+]1(CCC2=CNC3=C2C1=C(C=C3)O)C
InChI
InChI=1S/C12H14N2O/c1-14(2)6-5-8-7-13-9-3-4-10(15)12(14)11(8)9/h3-4,7,13H,5-6H2,1-2H3/p+1
InChIKey
XRZDSPVDZKCARG-UHFFFAOYSA-O
Compound name
7,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

203.11844 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.12572 142.9
[M+Na]+ 226.10766 153.5
[M-H]- 202.11116 143.6
[M+NH4]+ 221.15226 164.8
[M+K]+ 242.08160 142.6
[M+H-H2O]+ 186.11570 139.5
[M+HCOO]- 248.11664 159.8
[M+CH3COO]- 262.13229 175.5
[M+Na-2H]- 224.09311 152.9
[M]+ 203.11789 141.4
[M]- 203.11899 141.4
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