CID 5273766

Chembl222772

Structural Information

Molecular Formula
C17H17FN2O3
SMILES
CCCC1(C2=C(CCO1)C3=C(C=CC(=C3N2)F)C#N)CC(=O)O
InChI
InChI=1S/C17H17FN2O3/c1-2-6-17(8-13(21)22)16-11(5-7-23-17)14-10(9-19)3-4-12(18)15(14)20-16/h3-4,20H,2,5-8H2,1H3,(H,21,22)
InChIKey
XPRHNEYVMCFUIS-UHFFFAOYSA-N
Compound name
2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

316.1223 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12958 172.3
[M+Na]+ 339.11152 184.3
[M-H]- 315.11502 172.5
[M+NH4]+ 334.15612 187.3
[M+K]+ 355.08546 176.3
[M+H-H2O]+ 299.11956 158.9
[M+HCOO]- 361.12050 183.8
[M+CH3COO]- 375.13615 212.9
[M+Na-2H]- 337.09697 174.9
[M]+ 316.12175 167.8
[M]- 316.12285 167.8
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