CID 6454957

2-tridecyl-2-oxazoline-4,4-dimethanol

Structural Information

Molecular Formula
C18H35NO3
SMILES
CCCCCCCCCCCCCC1=NC(CO1)(CO)CO
InChI
InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-19-18(14-20,15-21)16-22-17/h20-21H,2-16H2,1H3
InChIKey
NUADXXZZTZBHBO-UHFFFAOYSA-N
Compound name
[4-(hydroxymethyl)-2-tridecyl-5H-1,3-oxazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

313.2617 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.268976 181.0
[M+Na]+ 336.250918 184.2
[M-H]- 312.254424 179.3
[M+NH4]+ 331.295523 195.5
[M+K]+ 352.224858 181.3
[M+H-H2O]+ 296.258960 174.2
[M+HCOO]- 358.259901 197.1
[M+CH3COO]- 372.275551 202.8
[M+Na-2H]- 334.236366 181.7
[M]+ 313.26115142 185.7
[M]- 313.26224858 185.7
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