CID 3045624

4-((2,4,6-trimethylphenyl)methyl)-1-piperazineethanol (z)-2-butenedioate

Structural Information

Molecular Formula
C16H26N2O
SMILES
CC1=CC(=C(C(=C1)C)CN2CCN(CC2)CCO)C
InChI
InChI=1S/C16H26N2O/c1-13-10-14(2)16(15(3)11-13)12-18-6-4-17(5-7-18)8-9-19/h10-11,19H,4-9,12H2,1-3H3
InChIKey
YILJHSHMAWZVKU-UHFFFAOYSA-N
Compound name
2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.2045 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.21178 166.5
[M+Na]+ 285.19372 172.5
[M-H]- 261.19722 168.5
[M+NH4]+ 280.23832 180.3
[M+K]+ 301.16766 168.1
[M+H-H2O]+ 245.20176 157.8
[M+HCOO]- 307.20270 181.9
[M+CH3COO]- 321.21835 198.5
[M+Na-2H]- 283.17917 167.1
[M]+ 262.20395 164.2
[M]- 262.20505 164.2
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.