CID 33864

Hexanoic acid, 6-(6-chloro-4-oxo-4h-1-benzopyran-2-carboxamido)-

Structural Information

Molecular Formula
C16H16ClNO5
SMILES
C1=CC2=C(C=C1Cl)C(=O)C(=CO2)C(=O)NCCCCCC(=O)O
InChI
InChI=1S/C16H16ClNO5/c17-10-5-6-13-11(8-10)15(21)12(9-23-13)16(22)18-7-3-1-2-4-14(19)20/h5-6,8-9H,1-4,7H2,(H,18,22)(H,19,20)
InChIKey
WVKSJNZDEOKELM-UHFFFAOYSA-N
Compound name
6-[(6-chloro-4-oxochromene-3-carbonyl)amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.0717 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07898 173.5
[M+Na]+ 360.06092 181.5
[M-H]- 336.06442 177.4
[M+NH4]+ 355.10552 186.9
[M+K]+ 376.03486 177.8
[M+H-H2O]+ 320.06896 167.3
[M+HCOO]- 382.06990 189.3
[M+CH3COO]- 396.08555 209.1
[M+Na-2H]- 358.04637 177.3
[M]+ 337.07115 180.0
[M]- 337.07225 180.0
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

No patent data available for this compound.