CID 96601

73855-51-3

Structural Information

Molecular Formula
C13H18Cl3NO2
SMILES
CC(CN(CC1=CC(=C(C=C1O)O)Cl)CC(C)Cl)Cl
InChI
InChI=1S/C13H18Cl3NO2/c1-8(14)5-17(6-9(2)15)7-10-3-11(16)13(19)4-12(10)18/h3-4,8-9,18-19H,5-7H2,1-2H3
InChIKey
ZUFJAUDVFHWSNC-UHFFFAOYSA-N
Compound name
4-[[bis(2-chloropropyl)amino]methyl]-6-chlorobenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0403 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04758 167.3
[M+Na]+ 348.02952 174.8
[M-H]- 324.03302 168.2
[M+NH4]+ 343.07412 182.5
[M+K]+ 364.00346 169.3
[M+H-H2O]+ 308.03756 164.4
[M+HCOO]- 370.03850 173.0
[M+CH3COO]- 384.05415 208.8
[M+Na-2H]- 346.01497 165.7
[M]+ 325.03975 171.8
[M]- 325.04085 171.8
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.