CID 22285

Brn 2752425

Structural Information

Molecular Formula
C13H17Cl2NO2
SMILES
CCC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C13H17Cl2NO2/c1-2-10-3-4-11(13(17)18)9-12(10)16(7-5-14)8-6-15/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKey
CVYMFSALFIIKRF-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-4-ethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.06363 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.07091 162.9
[M+Na]+ 312.05285 170.5
[M-H]- 288.05635 165.7
[M+NH4]+ 307.09745 179.8
[M+K]+ 328.02679 165.4
[M+H-H2O]+ 272.06089 158.2
[M+HCOO]- 334.06183 176.3
[M+CH3COO]- 348.07748 203.5
[M+Na-2H]- 310.03830 164.2
[M]+ 289.06308 168.4
[M]- 289.06418 168.4
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.