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 169.9
[M+Na]+ 335.08092 179.1
[M-H]- 311.08442 179.1
[M+NH4]+ 330.12552 185.1
[M+K]+ 351.05486 178.1
[M+H-H2O]+ 295.08896 164.5
[M+HCOO]- 357.08990 184.7
[M+CH3COO]- 371.10555 181.7
[M+Na-2H]- 333.06637 172.9
[M]+ 312.09115 169.6
[M]- 312.09225 169.6
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.