CID 5590

Triton x-100

Structural Information

Molecular Formula
C16H26O2
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO
InChI
InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3
InChIKey
JYCQQPHGFMYQCF-UHFFFAOYSA-N
Compound name
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

6100
References

20452
Patents

250.19328 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.20056 162.4
[M+Na]+ 273.18250 168.3
[M-H]- 249.18600 164.4
[M+NH4]+ 268.22710 179.6
[M+K]+ 289.15644 165.8
[M+H-H2O]+ 233.19054 157.1
[M+HCOO]- 295.19148 180.5
[M+CH3COO]- 309.20713 195.2
[M+Na-2H]- 271.16795 167.4
[M]+ 250.19273 165.3
[M]- 250.19383 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe