CID 3057309

74027-40-0

Structural Information

Molecular Formula
C21H28ClNO4
SMILES
CC(CC1=CC=C(C=C1)O)NCC(COC2=C(C=C(C=C2)CCOC)Cl)O
InChI
InChI=1S/C21H28ClNO4/c1-15(11-16-3-6-18(24)7-4-16)23-13-19(25)14-27-21-8-5-17(9-10-26-2)12-20(21)22/h3-8,12,15,19,23-25H,9-11,13-14H2,1-2H3
InChIKey
ZSXYFMMPYCOCRP-UHFFFAOYSA-N
Compound name
4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

393.1707 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.17798 193.8
[M+Na]+ 416.15992 198.1
[M-H]- 392.16342 197.1
[M+NH4]+ 411.20452 204.3
[M+K]+ 432.13386 192.9
[M+H-H2O]+ 376.16796 186.1
[M+HCOO]- 438.16890 208.2
[M+CH3COO]- 452.18455 220.0
[M+Na-2H]- 414.14537 192.8
[M]+ 393.17015 199.0
[M]- 393.17125 199.0
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

patents stripe