CID 9815859

(2s,3as,7as)-1-methyl-octahydro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C10H17NO2
SMILES
CN1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O
InChI
InChI=1S/C10H17NO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h7-9H,2-6H2,1H3,(H,12,13)/t7-,8-,9-/m0/s1
InChIKey
UAWZDWSFCINKFK-CIUDSAMLSA-N
Compound name
(2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

183.12593 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.13321 142.2
[M+Na]+ 206.11515 147.7
[M-H]- 182.11865 143.1
[M+NH4]+ 201.15975 162.8
[M+K]+ 222.08909 145.6
[M+H-H2O]+ 166.12319 136.5
[M+HCOO]- 228.12413 157.9
[M+CH3COO]- 242.13978 179.6
[M+Na-2H]- 204.10060 143.3
[M]+ 183.12538 137.1
[M]- 183.12648 137.1
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

patents stripe