CID 3069616

Brn 4559955

Structural Information

Molecular Formula
C24H23NOS
SMILES
C1COCCN1C2(C3=CC=CC=C3CSC4=CC=CC=C42)C5=CC=CC=C5
InChI
InChI=1S/C24H23NOS/c1-2-9-20(10-3-1)24(25-14-16-26-17-15-25)21-11-5-4-8-19(21)18-27-23-13-7-6-12-22(23)24/h1-13H,14-18H2
InChIKey
XFMLQNGZOMTBDI-UHFFFAOYSA-N
Compound name
4-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.15002 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15730 192.0
[M+Na]+ 396.13924 196.8
[M-H]- 372.14274 201.7
[M+NH4]+ 391.18384 204.1
[M+K]+ 412.11318 194.5
[M+H-H2O]+ 356.14728 183.0
[M+HCOO]- 418.14822 201.4
[M+CH3COO]- 432.16387 199.9
[M+Na-2H]- 394.12469 195.6
[M]+ 373.14947 186.2
[M]- 373.15057 186.2
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.