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

40
Patents

273.1365 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 162.4
[M+Na]+ 296.12572 170.3
[M-H]- 272.12922 167.1
[M+NH4]+ 291.17032 179.6
[M+K]+ 312.09966 166.7
[M+H-H2O]+ 256.13376 156.0
[M+HCOO]- 318.13470 178.4
[M+CH3COO]- 332.15035 173.7
[M+Na-2H]- 294.11117 165.5
[M]+ 273.13595 161.0
[M]- 273.13705 161.0
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