CID 205776

Brn 3096674

Structural Information

Molecular Formula
C13H17Cl2NO2
SMILES
CC1=C(C(=CC=C1)N(CCCl)CCCl)C(=O)OC
InChI
InChI=1S/C13H17Cl2NO2/c1-10-4-3-5-11(12(10)13(17)18-2)16(8-6-14)9-7-15/h3-5H,6-9H2,1-2H3
InChIKey
JYOLRWHQHHSQGQ-UHFFFAOYSA-N
Compound name
methyl 2-[bis(2-chloroethyl)amino]-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.06363 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.07091 163.0
[M+Na]+ 312.05285 171.1
[M-H]- 288.05635 167.2
[M+NH4]+ 307.09745 180.7
[M+K]+ 328.02679 166.9
[M+H-H2O]+ 272.06089 158.0
[M+HCOO]- 334.06183 177.9
[M+CH3COO]- 348.07748 205.4
[M+Na-2H]- 310.03830 164.8
[M]+ 289.06308 170.3
[M]- 289.06418 170.3
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.