CID 45924

63979-56-6

Structural Information

Molecular Formula
C18H22Cl2N2O
SMILES
CC1=CC(=CC(=C1O)C)NC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C18H22Cl2N2O/c1-13-11-16(12-14(2)18(13)23)21-15-3-5-17(6-4-15)22(9-7-19)10-8-20/h3-6,11-12,21,23H,7-10H2,1-2H3
InChIKey
OYZRSIFCXNQYLX-UHFFFAOYSA-N
Compound name
4-[4-[bis(2-chloroethyl)amino]anilino]-2,6-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.11093 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11821 183.2
[M+Na]+ 375.10015 190.9
[M-H]- 351.10365 189.0
[M+NH4]+ 370.14475 197.5
[M+K]+ 391.07409 184.0
[M+H-H2O]+ 335.10819 176.5
[M+HCOO]- 397.10913 197.8
[M+CH3COO]- 411.12478 219.1
[M+Na-2H]- 373.08560 184.3
[M]+ 352.11038 188.3
[M]- 352.11148 188.3
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.