CID 11572713

Chembl381166

Structural Information

Molecular Formula
C17H16N2O2
SMILES
CC1=C2C(=C(C=C1)C#N)C3=C(N2)C(CC3)(CC=C)C(=O)O
InChI
InChI=1S/C17H16N2O2/c1-3-7-17(16(20)21)8-6-12-13-11(9-18)5-4-10(2)14(13)19-15(12)17/h3-5,19H,1,6-8H2,2H3,(H,20,21)
InChIKey
VYYVCKMHOOZGSL-UHFFFAOYSA-N
Compound name
8-cyano-5-methyl-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

280.1212 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12848 172.0
[M+Na]+ 303.11042 185.1
[M-H]- 279.11392 173.7
[M+NH4]+ 298.15502 191.3
[M+K]+ 319.08436 175.1
[M+H-H2O]+ 263.11846 160.3
[M+HCOO]- 325.11940 187.3
[M+CH3COO]- 339.13505 182.2
[M+Na-2H]- 301.09587 172.6
[M]+ 280.12065 168.1
[M]- 280.12175 168.1
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