CID 96179

Bis(3,5,5-trimethylhexyl) hydrogen phosphate

Structural Information

Molecular Formula
C18H39O4P
SMILES
CC(CCOP(=O)(O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C18H39O4P/c1-15(13-17(3,4)5)9-11-21-23(19,20)22-12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3,(H,19,20)
InChIKey
LPOAIFBVIQAMFA-UHFFFAOYSA-N
Compound name
bis(3,5,5-trimethylhexyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

350.2586 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.26588 196.3
[M+Na]+ 373.24782 198.9
[M-H]- 349.25132 182.4
[M+NH4]+ 368.29242 190.5
[M+K]+ 389.22176 198.4
[M+H-H2O]+ 333.25586 189.4
[M+HCOO]- 395.25680 199.5
[M+CH3COO]- 409.27245 216.1
[M+Na-2H]- 371.23327 194.5
[M]+ 350.25805 188.6
[M]- 350.25915 188.6
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