CID 3040184

1-(diisobutylamino)-3-isobutoxy-2-propanol benzoate dihydrochloride

Structural Information

Molecular Formula
C22H37NO3
SMILES
CC(C)CN(CC(C)C)CC(COCC(C)C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C22H37NO3/c1-17(2)12-23(13-18(3)4)14-21(16-25-15-19(5)6)26-22(24)20-10-8-7-9-11-20/h7-11,17-19,21H,12-16H2,1-6H3
InChIKey
MTIZKZPJOFYTHD-UHFFFAOYSA-N
Compound name
[1-[bis(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.27734 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.28462 197.7
[M+Na]+ 386.26656 197.7
[M-H]- 362.27006 200.5
[M+NH4]+ 381.31116 210.0
[M+K]+ 402.24050 197.7
[M+H-H2O]+ 346.27460 189.1
[M+HCOO]- 408.27554 215.2
[M+CH3COO]- 422.29119 227.2
[M+Na-2H]- 384.25201 192.3
[M]+ 363.27679 203.2
[M]- 363.27789 203.2
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.