CID 45923

63979-55-5

Structural Information

Molecular Formula
C16H18Cl2N2O
SMILES
C1=CC(=CC=C1NC2=CC=C(C=C2)O)N(CCCl)CCCl
InChI
InChI=1S/C16H18Cl2N2O/c17-9-11-20(12-10-18)15-5-1-13(2-6-15)19-14-3-7-16(21)8-4-14/h1-8,19,21H,9-12H2
InChIKey
QTRIPCQTYTUXNE-UHFFFAOYSA-N
Compound name
4-[4-[bis(2-chloroethyl)amino]anilino]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.07962 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08690 173.5
[M+Na]+ 347.06884 180.2
[M-H]- 323.07234 178.9
[M+NH4]+ 342.11344 188.3
[M+K]+ 363.04278 173.6
[M+H-H2O]+ 307.07688 166.7
[M+HCOO]- 369.07782 188.7
[M+CH3COO]- 383.09347 210.9
[M+Na-2H]- 345.05429 177.1
[M]+ 324.07907 177.1
[M]- 324.08017 177.1
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.