CID 58240623

Neopentyl glycol diisononanoate

Structural Information

Molecular Formula
C23H44O4
SMILES
CC(CC(=O)OCC(C)(C)COC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C23H44O4/c1-17(13-21(3,4)5)11-19(24)26-15-23(9,10)16-27-20(25)12-18(2)14-22(6,7)8/h17-18H,11-16H2,1-10H3
InChIKey
XXBXDAPNXSZAMH-UHFFFAOYSA-N
Compound name
[2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

287
Patents

384.32397 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.331246 198.2
[M+Na]+ 407.313188 205.3
[M-H]- 383.316694 197.2
[M+NH4]+ 402.357793 207.1
[M+K]+ 423.287128 199.8
[M+H-H2O]+ 367.321230 193.5
[M+HCOO]- 429.322171 206.5
[M+CH3COO]- 443.337821 225.7
[M+Na-2H]- 405.298636 195.8
[M]+ 384.32342142 203.7
[M]- 384.32451858 203.7
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