CID 3058249

Brn 4582958

Structural Information

Molecular Formula
C25H25NO2S
SMILES
CC1=CC(=C(C=C1)C(C)C)OC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24
InChI
InChI=1S/C25H25NO2S/c1-16(2)19-13-12-17(3)14-22(19)28-25(27)26-24-20-9-5-4-8-18(20)15-29-23-11-7-6-10-21(23)24/h4-14,16,24H,15H2,1-3H3,(H,26,27)
InChIKey
QYLDDBZUCOTNEP-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylphenyl) N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1606 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16788 196.1
[M+Na]+ 426.14982 208.3
[M+NH4]+ 421.19442 204.4
[M+K]+ 442.12376 199.0
[M-H]- 402.15332 202.0
[M+Na-2H]- 424.13527 203.0
[M]+ 403.16005 200.2
[M]- 403.16115 200.2
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.