CID 42940263

Propan-2-yl 4-(2-chloropropanamido)benzoate

Structural Information

Molecular Formula
C13H16ClNO3
SMILES
CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)C(C)Cl
InChI
InChI=1S/C13H16ClNO3/c1-8(2)18-13(17)10-4-6-11(7-5-10)15-12(16)9(3)14/h4-9H,1-3H3,(H,15,16)
InChIKey
BCJPDLJPGGMXIB-UHFFFAOYSA-N
Compound name
propan-2-yl 4-(2-chloropropanoylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.08188 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08916 159.3
[M+Na]+ 292.07110 165.5
[M-H]- 268.07460 162.8
[M+NH4]+ 287.11570 176.2
[M+K]+ 308.04504 163.0
[M+H-H2O]+ 252.07914 153.9
[M+HCOO]- 314.08008 176.3
[M+CH3COO]- 328.09573 199.7
[M+Na-2H]- 290.05655 159.7
[M]+ 269.08133 162.8
[M]- 269.08243 162.8
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.