CID 35836

31540-62-2

Structural Information

Molecular Formula
C21H20F2N2O
SMILES
C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H20F2N2O/c22-15-5-3-14(4-6-15)21(26)2-1-10-25-11-9-20-18(13-25)17-12-16(23)7-8-19(17)24-20/h3-8,12,24H,1-2,9-11,13H2
InChIKey
VBWVJJZYUPVDPN-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

5
Patents

354.15436 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16164 184.1
[M+Na]+ 377.14358 192.4
[M-H]- 353.14708 185.8
[M+NH4]+ 372.18818 197.3
[M+K]+ 393.11752 184.0
[M+H-H2O]+ 337.15162 172.9
[M+HCOO]- 399.15256 197.8
[M+CH3COO]- 413.16821 192.8
[M+Na-2H]- 375.12903 184.5
[M]+ 354.15381 181.1
[M]- 354.15491 181.1
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