CID 381511

Nsc668267

Structural Information

Molecular Formula
C22H17ClO5
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3(CC(=C)C(=O)O3)C4=CC=CC=C4)Cl
InChI
InChI=1S/C22H17ClO5/c1-13-11-22(28-20(13)24,15-6-4-3-5-7-15)12-26-16-8-9-17-14(2)19(23)21(25)27-18(17)10-16/h3-10H,1,11-12H2,2H3
InChIKey
YWRGWWAGFKXEDU-UHFFFAOYSA-N
Compound name
3-chloro-4-methyl-7-[(4-methylidene-5-oxo-2-phenyloxolan-2-yl)methoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

396.07645 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08373 191.2
[M+Na]+ 419.06567 202.8
[M-H]- 395.06917 204.2
[M+NH4]+ 414.11027 205.6
[M+K]+ 435.03961 198.8
[M+H-H2O]+ 379.07371 184.0
[M+HCOO]- 441.07465 206.7
[M+CH3COO]- 455.09030 203.3
[M+Na-2H]- 417.05112 193.4
[M]+ 396.07590 198.4
[M]- 396.07700 198.4
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