CID 11645283

Chembl445663

Structural Information

Molecular Formula
C15H15Cl2NO2
SMILES
CCCC1(CCC2=C1NC3=C(C=CC(=C23)Cl)Cl)C(=O)O
InChI
InChI=1S/C15H15Cl2NO2/c1-2-6-15(14(19)20)7-5-8-11-9(16)3-4-10(17)12(11)18-13(8)15/h3-4,18H,2,5-7H2,1H3,(H,19,20)
InChIKey
ZEBPOFKSMDBBIP-UHFFFAOYSA-N
Compound name
5,8-dichloro-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

311.04797 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05525 169.8
[M+Na]+ 334.03719 182.0
[M-H]- 310.04069 171.8
[M+NH4]+ 329.08179 191.5
[M+K]+ 350.01113 173.7
[M+H-H2O]+ 294.04523 166.3
[M+HCOO]- 356.04617 179.2
[M+CH3COO]- 370.06182 181.4
[M+Na-2H]- 332.02264 170.7
[M]+ 311.04742 174.3
[M]- 311.04852 174.3
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