CID 87573553

Bis-propylheptyl carbonate

Structural Information

Molecular Formula
C21H42O3
SMILES
CCCCCC(CCC)COC(=O)OCC(CCC)CCCCC
InChI
InChI=1S/C21H42O3/c1-5-9-11-15-19(13-7-3)17-23-21(22)24-18-20(14-8-4)16-12-10-6-2/h19-20H,5-18H2,1-4H3
InChIKey
ZXQZAGPPJDDWSM-UHFFFAOYSA-N
Compound name
bis(2-propylheptyl) carbonate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

21
Patents

342.3134 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.320676 197.1
[M+Na]+ 365.302618 197.8
[M-H]- 341.306124 194.8
[M+NH4]+ 360.347223 210.7
[M+K]+ 381.276558 195.9
[M+H-H2O]+ 325.310660 189.8
[M+HCOO]- 387.311601 213.9
[M+CH3COO]- 401.327251 218.1
[M+Na-2H]- 363.288066 192.3
[M]+ 342.31285142 205.6
[M]- 342.31394858 205.6
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