CID 11680778

Chembl383278

Structural Information

Molecular Formula
C16H13FN2O2
SMILES
C=CCC1(CCC2=C1NC3=C(C=CC(=C23)C#N)F)C(=O)O
InChI
InChI=1S/C16H13FN2O2/c1-2-6-16(15(20)21)7-5-10-12-9(8-18)3-4-11(17)13(12)19-14(10)16/h2-4,19H,1,5-7H2,(H,20,21)
InChIKey
GBRSGCDWLVKGNZ-UHFFFAOYSA-N
Compound name
8-cyano-5-fluoro-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

284.0961 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10338 168.6
[M+Na]+ 307.08532 182.0
[M-H]- 283.08882 169.2
[M+NH4]+ 302.12992 187.6
[M+K]+ 323.05926 172.0
[M+H-H2O]+ 267.09336 156.2
[M+HCOO]- 329.09430 183.3
[M+CH3COO]- 343.10995 178.7
[M+Na-2H]- 305.07077 169.3
[M]+ 284.09555 163.4
[M]- 284.09665 163.4
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