CID 3056692

3-diisopropylamino-2-hydroxypropoxydiphenyl ether hydrochloride hemihydrate

Structural Information

Molecular Formula
C21H29NO3
SMILES
CC(C)N(CC(COC1=CC=CC=C1OC2=CC=CC=C2)O)C(C)C
InChI
InChI=1S/C21H29NO3/c1-16(2)22(17(3)4)14-18(23)15-24-20-12-8-9-13-21(20)25-19-10-6-5-7-11-19/h5-13,16-18,23H,14-15H2,1-4H3
InChIKey
BIYVKZZTSRMPGT-UHFFFAOYSA-N
Compound name
1-[di(propan-2-yl)amino]-3-(2-phenoxyphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.21475 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 186.5
[M+Na]+ 366.20397 188.6
[M-H]- 342.20747 192.0
[M+NH4]+ 361.24857 198.8
[M+K]+ 382.17791 187.1
[M+H-H2O]+ 326.21201 177.5
[M+HCOO]- 388.21295 206.1
[M+CH3COO]- 402.22860 218.5
[M+Na-2H]- 364.18942 185.6
[M]+ 343.21420 189.5
[M]- 343.21530 189.5
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.