CID 11543734

Chembl208347

Structural Information

Molecular Formula
C17H18N2O2
SMILES
CCCC1(CCC2=C1NC3=C(C=CC(=C23)C#N)C)C(=O)O
InChI
InChI=1S/C17H18N2O2/c1-3-7-17(16(20)21)8-6-12-13-11(9-18)5-4-10(2)14(13)19-15(12)17/h4-5,19H,3,6-8H2,1-2H3,(H,20,21)
InChIKey
GXCUYACJTXNSGX-UHFFFAOYSA-N
Compound name
8-cyano-5-methyl-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

282.13684 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14412 171.7
[M+Na]+ 305.12606 184.5
[M-H]- 281.12956 173.4
[M+NH4]+ 300.17066 191.0
[M+K]+ 321.10000 175.1
[M+H-H2O]+ 265.13410 160.0
[M+HCOO]- 327.13504 186.8
[M+CH3COO]- 341.15069 181.8
[M+Na-2H]- 303.11151 172.4
[M]+ 282.13629 168.4
[M]- 282.13739 168.4
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