CID 3081353

Hsr609

Structural Information

Molecular Formula
C21H21FN2O3
SMILES
C1CN(CCC1=C2C3=C(C=C(C=C3)F)OCC4=C2N=CC=C4)CCC(=O)O
InChI
InChI=1S/C21H21FN2O3/c22-16-3-4-17-18(12-16)27-13-15-2-1-8-23-21(15)20(17)14-5-9-24(10-6-14)11-7-19(25)26/h1-4,8,12H,5-7,9-11,13H2,(H,25,26)
InChIKey
VNMVYPKXIOJAGS-UHFFFAOYSA-N
Compound name
3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

492
Patents

368.15363 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16091 188.9
[M+Na]+ 391.14285 199.3
[M+NH4]+ 386.18745 194.4
[M+K]+ 407.11679 193.7
[M-H]- 367.14635 191.3
[M+Na-2H]- 389.12830 191.7
[M]+ 368.15308 190.9
[M]- 368.15418 190.9
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