CID 90057802

124635-85-4

Structural Information

Molecular Formula
C16H24O4
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC(CO)CO
InChI
InChI=1S/C16H24O4/c1-11(2)8-13-4-6-14(7-5-13)12(3)16(19)20-15(9-17)10-18/h4-7,11-12,15,17-18H,8-10H2,1-3H3
InChIKey
HTDPPMICFQBEJM-UHFFFAOYSA-N
Compound name
1,3-dihydroxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

280.16745 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.17473 168.7
[M+Na]+ 303.15667 172.3
[M-H]- 279.16017 168.8
[M+NH4]+ 298.20127 183.1
[M+K]+ 319.13061 170.6
[M+H-H2O]+ 263.16471 162.3
[M+HCOO]- 325.16565 185.0
[M+CH3COO]- 339.18130 198.6
[M+Na-2H]- 301.14212 166.5
[M]+ 280.16690 170.2
[M]- 280.16800 170.2
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

patents stripe