CID 1920053

Brn 5756622

Structural Information

Molecular Formula
C16H20ClNO4
SMILES
CCN(CC)CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)Cl)C
InChI
InChI=1S/C16H20ClNO4/c1-4-18(5-2)8-9-21-16(20)13-10(3)22-12-7-6-11(19)15(17)14(12)13/h6-7,19H,4-5,8-9H2,1-3H3
InChIKey
RZZCCOSBAKPVJF-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-chloro-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1081 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11538 175.4
[M+Na]+ 348.09732 185.2
[M-H]- 324.10082 181.4
[M+NH4]+ 343.14192 192.5
[M+K]+ 364.07126 182.5
[M+H-H2O]+ 308.10536 170.1
[M+HCOO]- 370.10630 194.2
[M+CH3COO]- 384.12195 211.3
[M+Na-2H]- 346.08277 177.2
[M]+ 325.10755 186.1
[M]- 325.10865 186.1
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.