CID 3072810

2-chloro-6,11-dihydro-n-(2,6-diisopropylphenyl)dibenz(b,e)oxepin-11-carboxamide

Structural Information

Molecular Formula
C27H28ClNO2
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C2C3=CC=CC=C3COC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C27H28ClNO2/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
MTVLOCHSRQDIMC-UHFFFAOYSA-N
Compound name
2-chloro-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

2
References

6
Patents

433.18085 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.18813 206.1
[M+Na]+ 456.17007 212.6
[M-H]- 432.17357 215.6
[M+NH4]+ 451.21467 217.0
[M+K]+ 472.14401 212.2
[M+H-H2O]+ 416.17811 199.5
[M+HCOO]- 478.17905 217.4
[M+CH3COO]- 492.19470 214.7
[M+Na-2H]- 454.15552 206.0
[M]+ 433.18030 207.3
[M]- 433.18140 207.3
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