CID 13796216

2-(hexadecan-2-yl)-5-methylbenzene-1,4-diol

Structural Information

Molecular Formula
C23H40O2
SMILES
CCCCCCCCCCCCCCC(C)C1=C(C=C(C(=C1)O)C)O
InChI
InChI=1S/C23H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)21-18-22(24)20(3)17-23(21)25/h17-19,24-25H,4-16H2,1-3H3
InChIKey
KCYACLDUJZXZAJ-UHFFFAOYSA-N
Compound name
2-hexadecan-2-yl-5-methylbenzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

348.30283 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.31011 194.3
[M+Na]+ 371.29205 197.3
[M-H]- 347.29555 193.5
[M+NH4]+ 366.33665 206.9
[M+K]+ 387.26599 191.8
[M+H-H2O]+ 331.30009 187.0
[M+HCOO]- 393.30103 210.5
[M+CH3COO]- 407.31668 216.5
[M+Na-2H]- 369.27750 190.6
[M]+ 348.30228 198.9
[M]- 348.30338 198.9
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