CID 3061956

1h-cyclohept(c,d)indol-6-ol, 3,4,5,6-tetrahydro-5-amino-1-methyl-, trans-(+-)-, acetate (salt)

Structural Information

Molecular Formula
C13H16N2O
SMILES
CN1C=C2CC[C@@H]([C@H](C3=C2C1=CC=C3)O)N
InChI
InChI=1S/C13H16N2O/c1-15-7-8-5-6-10(14)13(16)9-3-2-4-11(15)12(8)9/h2-4,7,10,13,16H,5-6,14H2,1H3/t10-,13-/m0/s1
InChIKey
JKZIPOYAGGHHRL-GWCFXTLKSA-N
Compound name
(9S,10S)-10-amino-3-methyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.12627 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.13355 148.1
[M+Na]+ 239.11549 156.8
[M-H]- 215.11899 152.2
[M+NH4]+ 234.16009 168.1
[M+K]+ 255.08943 155.9
[M+H-H2O]+ 199.12353 143.1
[M+HCOO]- 261.12447 167.8
[M+CH3COO]- 275.14012 160.5
[M+Na-2H]- 237.10094 152.9
[M]+ 216.12572 145.3
[M]- 216.12682 145.3
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.