CID 44814637

Methyl (3ar,7ar)-4-oxooctahydro-1hindole-1-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₅NO₃

SMILES

COC(=O)N1CC[C@@H]2[C@H]1CCCC2=O

InChI

InChI=1S/C10H15NO3/c1-14-10(13)11-6-5-7-8(11)3-2-4-9(7)12/h7-8H,2-6H2,1H3/t7-,8-/m1/s1

InChIKey

NZYYBAHLELETLF-HTQZYQBOSA-N

Compound name

methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 19
Patents: 197.1052 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.112476	143.3
[M+Na]+	220.094418	149.6
[M-H]-	196.097924	145.7
[M+NH4]+	215.139023	164.1
[M+K]+	236.068358	148.4
[M+H-H2O]+	180.102460	137.4
[M+HCOO]-	242.103401	161.0
[M+CH3COO]-	256.119051	182.1
[M+Na-2H]-	218.079866	145.1
[M]+	197.10465142	140.7
[M]-	197.10574858	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe