CID 461725

135812-68-9

Structural Information

Molecular Formula
C16H16ClNO4
SMILES
CC1=C(C=CO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C
InChI
InChI=1S/C16H16ClNO4/c1-9(2)22-16(20)13-8-11(4-5-14(13)17)18-15(19)12-6-7-21-10(12)3/h4-9H,1-3H3,(H,18,19)
InChIKey
DHFIBUKHYSPENF-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

321.07678 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08406 174.0
[M+Na]+ 344.06600 181.9
[M-H]- 320.06950 182.0
[M+NH4]+ 339.11060 189.4
[M+K]+ 360.03994 179.4
[M+H-H2O]+ 304.07404 167.8
[M+HCOO]- 366.07498 192.3
[M+CH3COO]- 380.09063 208.1
[M+Na-2H]- 342.05145 173.6
[M]+ 321.07623 180.2
[M]- 321.07733 180.2
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