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 198.2
[M+Na]+ 426.14982 202.5
[M-H]- 402.15332 206.8
[M+NH4]+ 421.19442 210.5
[M+K]+ 442.12376 202.1
[M+H-H2O]+ 386.15786 191.9
[M+HCOO]- 448.15880 211.0
[M+CH3COO]- 462.17445 206.5
[M+Na-2H]- 424.13527 198.7
[M]+ 403.16005 197.8
[M]- 403.16115 197.8
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.