CID 28850

Hercules 9007

Structural Information

Molecular Formula
C13H16ClNO3
SMILES
CC(C)C1=CC(=CC=C1)OC(=O)NCC(=O)CCl
InChI
InChI=1S/C13H16ClNO3/c1-9(2)10-4-3-5-12(6-10)18-13(17)15-8-11(16)7-14/h3-6,9H,7-8H2,1-2H3,(H,15,17)
InChIKey
WSBNBVCLSWQGIC-UHFFFAOYSA-N
Compound name
(3-propan-2-ylphenyl) N-(3-chloro-2-oxopropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.08188 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.089156 159.8
[M+Na]+ 292.071098 166.2
[M-H]- 268.074604 163.2
[M+NH4]+ 287.115703 176.7
[M+K]+ 308.045038 163.1
[M+H-H2O]+ 252.079140 154.1
[M+HCOO]- 314.080081 177.7
[M+CH3COO]- 328.095731 198.8
[M+Na-2H]- 290.056546 161.4
[M]+ 269.08133142 163.8
[M]- 269.08242858 163.8
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.