CID 3074054

2-bromo-6,11-dihydro-n-(2,6-diisopropylphenyl)dibenzo(b,e)thiepin-11-carboxamide

Structural Information

Molecular Formula
C27H28BrNOS
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C2C3=CC=CC=C3CSC4=C2C=C(C=C4)Br
InChI
InChI=1S/C27H28BrNOS/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-13-12-19(28)14-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30)
InChIKey
LAEYNVWAHCNFTQ-UHFFFAOYSA-N
Compound name
2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

493.1075 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.11478 190.2
[M+Na]+ 516.09672 193.6
[M+NH4]+ 511.14132 195.2
[M+K]+ 532.07066 191.2
[M-H]- 492.10022 194.3
[M+Na-2H]- 514.08217 194.2
[M]+ 493.10695 191.4
[M]- 493.10805 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe