CID 6449498

Brn 4492086

Structural Information

Molecular Formula
C19H17ClO2
SMILES
CC1=CC2=C(C=C1C)OCC/C(=C/C3=CC=C(C=C3)Cl)/C2=O
InChI
InChI=1S/C19H17ClO2/c1-12-9-17-18(10-13(12)2)22-8-7-15(19(17)21)11-14-3-5-16(20)6-4-14/h3-6,9-11H,7-8H2,1-2H3/b15-11-
InChIKey
IJPMPMHZDAYRMP-PTNGSMBKSA-N
Compound name
(4Z)-4-[(4-chlorophenyl)methylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0917 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09898 172.3
[M+Na]+ 335.08092 187.0
[M+NH4]+ 330.12552 180.8
[M+K]+ 351.05486 179.2
[M-H]- 311.08442 178.4
[M+Na-2H]- 333.06637 179.0
[M]+ 312.09115 176.7
[M]- 312.09225 176.7
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.