CID 134385143

2212021-78-6

Structural Information

Molecular Formula

C₁₆H₁₉NO₃

SMILES

CC1(C[C@H](CCO1)C2=CC3=C(C=C2)NC(=C3)C(=O)O)C

InChI

InChI=1S/C16H19NO3/c1-16(2)9-11(5-6-20-16)10-3-4-13-12(7-10)8-14(17-13)15(18)19/h3-4,7-8,11,17H,5-6,9H2,1-2H3,(H,18,19)/t11-/m0/s1

InChIKey

NVBMOQKLLRKTRD-NSHDSACASA-N

Compound name

5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 273.1365 Da
Monoisotopic Mass: 2.9
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]+	274.143776	162.4
[M+Na]+	296.125718	170.3
[M-H]-	272.129224	167.1
[M+NH4]+	291.170323	179.6
[M+K]+	312.099658	166.7
[M+H-H2O]+	256.133760	156.0
[M+HCOO]-	318.134701	178.4
[M+CH3COO]-	332.150351	173.7
[M+Na-2H]-	294.111166	165.5
[M]+	273.13595142	161.0
[M]-	273.13704858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe