CID 461745

191984-60-8

Structural Information

Molecular Formula
C20H24ClNO3S
SMILES
CC1=C(C=CS1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC(C(C)C)C(C)C
InChI
InChI=1S/C20H24ClNO3S/c1-11(2)18(12(3)4)25-20(24)16-10-14(6-7-17(16)21)22-19(23)15-8-9-26-13(15)5/h6-12,18H,1-5H3,(H,22,23)
InChIKey
HHBNZMZRVZOMBN-UHFFFAOYSA-N
Compound name
2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylthiophene-3-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.11655 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12383 194.0
[M+Na]+ 416.10577 199.4
[M-H]- 392.10927 201.0
[M+NH4]+ 411.15037 208.3
[M+K]+ 432.07971 195.1
[M+H-H2O]+ 376.11381 188.0
[M+HCOO]- 438.11475 204.4
[M+CH3COO]- 452.13040 222.8
[M+Na-2H]- 414.09122 186.8
[M]+ 393.11600 200.9
[M]- 393.11710 200.9
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

No patent data available for this compound.