CID 361579

Nsc624760

Structural Information

Molecular Formula
C19H15ClO3
SMILES
COC1=CC(=C2CCCC3=C(OC1=C23)C(=O)C4=CC=CC=C4)Cl
InChI
InChI=1S/C19H15ClO3/c1-22-15-10-14(20)12-8-5-9-13-16(12)19(15)23-18(13)17(21)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKey
LUSUOFLYFYBVPL-UHFFFAOYSA-N
Compound name
(9-chloro-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.07098 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07826 174.1
[M+Na]+ 349.06020 184.4
[M-H]- 325.06370 183.0
[M+NH4]+ 344.10480 192.0
[M+K]+ 365.03414 179.6
[M+H-H2O]+ 309.06824 167.5
[M+HCOO]- 371.06918 189.8
[M+CH3COO]- 385.08483 186.6
[M+Na-2H]- 347.04565 178.0
[M]+ 326.07043 181.0
[M]- 326.07153 181.0
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

patents stripe