CID 85763570

8hz1sd9wcb

Structural Information

Molecular Formula
C13H18O4
SMILES
CC(CO)OCC(C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H18O4/c1-10(8-14)16-9-11(2)17-13(15)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3
InChIKey
RZNOTGBMELZMRG-UHFFFAOYSA-N
Compound name
1-(1-hydroxypropan-2-yloxy)propan-2-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

238.12051 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 155.3
[M+Na]+ 261.10973 159.9
[M-H]- 237.11323 156.9
[M+NH4]+ 256.15433 171.8
[M+K]+ 277.08367 159.2
[M+H-H2O]+ 221.11777 148.8
[M+HCOO]- 283.11871 175.1
[M+CH3COO]- 297.13436 189.9
[M+Na-2H]- 259.09518 157.1
[M]+ 238.11996 157.8
[M]- 238.12106 157.8
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