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
3
Annotation Hits

0
References

26
Patents

342.3134 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.32068 197.1
[M+Na]+ 365.30262 197.8
[M-H]- 341.30612 194.8
[M+NH4]+ 360.34722 210.7
[M+K]+ 381.27656 195.9
[M+H-H2O]+ 325.31066 189.8
[M+HCOO]- 387.31160 213.9
[M+CH3COO]- 401.32725 218.1
[M+Na-2H]- 363.28807 192.3
[M]+ 342.31285 205.6
[M]- 342.31395 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