CID 112500452

73467-77-3

Structural Information

Molecular Formula
C21H33ClO3
SMILES
CCC[C@@H](C)[C@@H](CCC)[C@H](C)CC1=CC(=CC=C1)OCCOC(=O)Cl
InChI
InChI=1S/C21H33ClO3/c1-5-8-16(3)20(9-6-2)17(4)14-18-10-7-11-19(15-18)24-12-13-25-21(22)23/h7,10-11,15-17,20H,5-6,8-9,12-14H2,1-4H3/t16-,17-,20-/m1/s1
InChIKey
IMWJTHHSXBELIM-MBOZVWFJSA-N
Compound name
2-[3-[(2R,3R,4R)-2,4-dimethyl-3-propylheptyl]phenoxy]ethyl carbonochloridate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

368.21182 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21910 192.8
[M+Na]+ 391.20104 196.1
[M-H]- 367.20454 194.8
[M+NH4]+ 386.24564 206.1
[M+K]+ 407.17498 192.2
[M+H-H2O]+ 351.20908 186.1
[M+HCOO]- 413.21002 205.9
[M+CH3COO]- 427.22567 219.7
[M+Na-2H]- 389.18649 188.7
[M]+ 368.21127 200.8
[M]- 368.21237 200.8
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

No patent data available for this compound.