CID 88908

Brn 3101463

Structural Information

Molecular Formula
C15H21Cl2NO2
SMILES
CC1=C(C=C(C=C1)C(=O)OC(C)C)N(CCCl)CCCl
InChI
InChI=1S/C15H21Cl2NO2/c1-11(2)20-15(19)13-5-4-12(3)14(10-13)18(8-6-16)9-7-17/h4-5,10-11H,6-9H2,1-3H3
InChIKey
RBDRSDNCAYGHIW-UHFFFAOYSA-N
Compound name
propan-2-yl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.09494 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.102216 171.7
[M+Na]+ 340.084158 178.8
[M-H]- 316.087664 175.8
[M+NH4]+ 335.128763 188.3
[M+K]+ 356.058098 174.6
[M+H-H2O]+ 300.092200 166.6
[M+HCOO]- 362.093141 185.1
[M+CH3COO]- 376.108791 212.1
[M+Na-2H]- 338.069606 171.4
[M]+ 317.09439142 179.3
[M]- 317.09548858 179.3
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.