CID 5273761

Chembl225251

Structural Information

Molecular Formula
C17H20ClNO3
SMILES
CCC1=C2C3=C(C(OCC3)(CC)CC(=O)O)NC2=C(C=C1)Cl
InChI
InChI=1S/C17H20ClNO3/c1-3-10-5-6-12(18)15-14(10)11-7-8-22-17(4-2,9-13(20)21)16(11)19-15/h5-6,19H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKey
RMTFWBGAAGWLAJ-UHFFFAOYSA-N
Compound name
2-(8-chloro-1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

321.11316 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12044 173.4
[M+Na]+ 344.10238 183.5
[M-H]- 320.10588 175.8
[M+NH4]+ 339.14698 191.1
[M+K]+ 360.07632 177.8
[M+H-H2O]+ 304.11042 168.3
[M+HCOO]- 366.11136 184.1
[M+CH3COO]- 380.12701 202.7
[M+Na-2H]- 342.08783 176.5
[M]+ 321.11261 177.5
[M]- 321.11371 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.