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 186.0
[M+Na]+ 396.17678 189.5
[M-H]- 372.18028 192.0
[M+NH4]+ 391.22138 199.1
[M+K]+ 412.15072 191.2
[M+H-H2O]+ 356.18482 179.3
[M+HCOO]- 418.18576 196.8
[M+CH3COO]- 432.20141 226.3
[M+Na-2H]- 394.16223 185.8
[M]+ 373.18701 186.9
[M]- 373.18811 186.9
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