CID 3071314

2-fluoro-11-(2-(diisopropylamino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin

Structural Information

Molecular Formula
C22H28FNOS
SMILES
CC(C)N(CCSC1C2=CC=CC=C2COC3=C1C=C(C=C3)F)C(C)C
InChI
InChI=1S/C22H28FNOS/c1-15(2)24(16(3)4)11-12-26-22-19-8-6-5-7-17(19)14-25-21-10-9-18(23)13-20(21)22/h5-10,13,15-16,22H,11-12,14H2,1-4H3
InChIKey
RGWQRKLOLZBKFN-UHFFFAOYSA-N
Compound name
N-[2-[(2-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]-N-propan-2-ylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

373.18756 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19484 186.5
[M+Na]+ 396.17678 196.1
[M+NH4]+ 391.22138 194.3
[M+K]+ 412.15072 188.4
[M-H]- 372.18028 190.5
[M+Na-2H]- 394.16223 190.1
[M]+ 373.18701 189.6
[M]- 373.18811 189.6
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