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]+ 369.16091 185.1
[M+Na]+ 391.14285 191.3
[M-H]- 367.14635 190.7
[M+NH4]+ 386.18745 194.7
[M+K]+ 407.11679 191.4
[M+H-H2O]+ 351.15089 174.8
[M+HCOO]- 413.15183 197.3
[M+CH3COO]- 427.16748 193.6
[M+Na-2H]- 389.12830 188.1
[M]+ 368.15308 181.7
[M]- 368.15418 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.