CID 32128

23901-25-9

Structural Information

Molecular Formula
C23H25FN2O
SMILES
CN1C2=C(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C41
InChI
InChI=1S/C23H25FN2O/c1-25-21-6-3-2-5-19(21)20-12-15-26(16-13-22(20)25)14-4-7-23(27)17-8-10-18(24)11-9-17/h2-3,5-6,8-11H,4,7,12-16H2,1H3
InChIKey
COBOQMFLVSGTKZ-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-(6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1951 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.20238 187.9
[M+Na]+ 387.18432 195.1
[M-H]- 363.18782 193.6
[M+NH4]+ 382.22892 200.9
[M+K]+ 403.15826 191.5
[M+H-H2O]+ 347.19236 178.5
[M+HCOO]- 409.19330 203.4
[M+CH3COO]- 423.20895 196.9
[M+Na-2H]- 385.16977 188.2
[M]+ 364.19455 185.5
[M]- 364.19565 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe