CID 381517

Nsc668273

Structural Information

Molecular Formula
C16H19ClO5
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(COC(C)C)O)Cl
InChI
InChI=1S/C16H19ClO5/c1-9(2)20-7-11(18)8-21-12-4-5-13-10(3)15(17)16(19)22-14(13)6-12/h4-6,9,11,18H,7-8H2,1-3H3
InChIKey
WOLCQMQHVGPURS-UHFFFAOYSA-N
Compound name
3-chloro-7-(2-hydroxy-3-propan-2-yloxypropoxy)-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.0921 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09938 170.4
[M+Na]+ 349.08132 179.6
[M-H]- 325.08482 174.7
[M+NH4]+ 344.12592 185.1
[M+K]+ 365.05526 177.2
[M+H-H2O]+ 309.08936 164.7
[M+HCOO]- 371.09030 184.7
[M+CH3COO]- 385.10595 207.3
[M+Na-2H]- 347.06677 173.1
[M]+ 326.09155 179.5
[M]- 326.09265 179.5
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.