CID 11500555

Chembl207511

Structural Information

Molecular Formula
C15H13Cl2NO2
SMILES
C=CCC1(CCC2=C1NC3=C(C=CC(=C23)Cl)Cl)C(=O)O
InChI
InChI=1S/C15H13Cl2NO2/c1-2-6-15(14(19)20)7-5-8-11-9(16)3-4-10(17)12(11)18-13(8)15/h2-4,18H,1,5-7H2,(H,19,20)
InChIKey
UVKVBHPKFLJUCF-UHFFFAOYSA-N
Compound name
5,8-dichloro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

309.03235 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.03963 169.3
[M+Na]+ 332.02157 181.7
[M-H]- 308.02507 171.3
[M+NH4]+ 327.06617 190.9
[M+K]+ 347.99551 172.8
[M+H-H2O]+ 292.02961 165.8
[M+HCOO]- 354.03055 178.8
[M+CH3COO]- 368.04620 180.9
[M+Na-2H]- 330.00702 170.0
[M]+ 309.03180 173.0
[M]- 309.03290 173.0
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