CID 45925

63979-57-7

Structural Information

Molecular Formula
C17H20Cl2N2O
SMILES
CC1=C(C=CC(=C1)NC2=CC=C(C=C2)N(CCCl)CCCl)O
InChI
InChI=1S/C17H20Cl2N2O/c1-13-12-15(4-7-17(13)22)20-14-2-5-16(6-3-14)21(10-8-18)11-9-19/h2-7,12,20,22H,8-11H2,1H3
InChIKey
ROLHXRRUSFYMPA-UHFFFAOYSA-N
Compound name
4-[4-[bis(2-chloroethyl)amino]anilino]-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.09528 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10256 178.4
[M+Na]+ 361.08450 185.6
[M-H]- 337.08800 184.0
[M+NH4]+ 356.12910 192.9
[M+K]+ 377.05844 178.9
[M+H-H2O]+ 321.09254 171.7
[M+HCOO]- 383.09348 193.3
[M+CH3COO]- 397.10913 215.0
[M+Na-2H]- 359.06995 180.7
[M]+ 338.09473 182.7
[M]- 338.09583 182.7
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.