CID 3044252

Rmi 61346

Structural Information

Molecular Formula
C21H21FN2O3
SMILES
CCOC(=O)N1CCN(CC1)C2=C(C3=CC=CC=C3OC4=CC=CC=C42)F
InChI
InChI=1S/C21H21FN2O3/c1-2-26-21(25)24-13-11-23(12-14-24)20-16-8-4-6-10-18(16)27-17-9-5-3-7-15(17)19(20)22/h3-10H,2,11-14H2,1H3
InChIKey
BABMGSOLYOIMKU-UHFFFAOYSA-N
Compound name
ethyl 4-(5-fluorobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.15363 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.160906 185.1
[M+Na]+ 391.142848 191.3
[M-H]- 367.146354 190.7
[M+NH4]+ 386.187453 194.7
[M+K]+ 407.116788 191.4
[M+H-H2O]+ 351.150890 174.8
[M+HCOO]- 413.151831 197.3
[M+CH3COO]- 427.167481 193.6
[M+Na-2H]- 389.128296 188.1
[M]+ 368.15308142 181.7
[M]- 368.15417858 181.7
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

No patent data available for this compound.