CID 198755

Kf 17828

Structural Information

Molecular Formula
C27H28BrNO2
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C2C3=CC=CC=C3COC4=C2C=C(C=C4)Br
InChI
InChI=1S/C27H28BrNO2/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
AJLGIHBSQSODDV-UHFFFAOYSA-N
Compound name
2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

477.13034 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.13762 212.6
[M+Na]+ 500.11956 219.1
[M-H]- 476.12306 223.7
[M+NH4]+ 495.16416 224.1
[M+K]+ 516.09350 213.0
[M+H-H2O]+ 460.12760 211.4
[M+HCOO]- 522.12854 225.4
[M+CH3COO]- 536.14419 221.8
[M+Na-2H]- 498.10501 212.8
[M]+ 477.12979 228.3
[M]- 477.13089 228.3
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