CID 5273762

Chembl225388

Structural Information

Molecular Formula
C16H17Cl2NO3
SMILES
CCCC1(C2=C(CCO1)C3=C(C=CC(=C3N2)Cl)Cl)CC(=O)O
InChI
InChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)
InChIKey
DKHFCUNJXIAWGU-UHFFFAOYSA-N
Compound name
2-(5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

341.05856 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.06584 173.9
[M+Na]+ 364.04778 184.7
[M-H]- 340.05128 175.8
[M+NH4]+ 359.09238 191.2
[M+K]+ 380.02172 178.1
[M+H-H2O]+ 324.05582 169.5
[M+HCOO]- 386.05676 180.0
[M+CH3COO]- 400.07241 184.5
[M+Na-2H]- 362.03323 176.8
[M]+ 341.05801 178.8
[M]- 341.05911 178.8
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

patents stripe