CID 11515367

Chembl207508

Structural Information

Molecular Formula
C16H17Cl2NO2
SMILES
CCCCC1(CCC2=C1NC3=C(C=CC(=C23)Cl)Cl)C(=O)O
InChI
InChI=1S/C16H17Cl2NO2/c1-2-3-7-16(15(20)21)8-6-9-12-10(17)4-5-11(18)13(12)19-14(9)16/h4-5,19H,2-3,6-8H2,1H3,(H,20,21)
InChIKey
NDKUXQXILLYKKZ-UHFFFAOYSA-N
Compound name
3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

325.06363 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07091 174.4
[M+Na]+ 348.05285 186.2
[M-H]- 324.05635 176.2
[M+NH4]+ 343.09745 195.5
[M+K]+ 364.02679 177.6
[M+H-H2O]+ 308.06089 170.7
[M+HCOO]- 370.06183 183.4
[M+CH3COO]- 384.07748 185.6
[M+Na-2H]- 346.03830 174.7
[M]+ 325.06308 179.2
[M]- 325.06418 179.2
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