CID 101354

Bis(2,6-dimethyl-4-heptyl)phosphoric acid

Structural Information

Molecular Formula
C18H39O4P
SMILES
CC(C)CC(CC(C)C)OP(=O)(O)OC(CC(C)C)CC(C)C
InChI
InChI=1S/C18H39O4P/c1-13(2)9-17(10-14(3)4)21-23(19,20)22-18(11-15(5)6)12-16(7)8/h13-18H,9-12H2,1-8H3,(H,19,20)
InChIKey
IRLUWWHPOIQGGL-UHFFFAOYSA-N
Compound name
bis(2,6-dimethylheptan-4-yl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

350.2586 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.26588 196.2
[M+Na]+ 373.24782 197.1
[M-H]- 349.25132 187.5
[M+NH4]+ 368.29242 198.1
[M+K]+ 389.22176 197.6
[M+H-H2O]+ 333.25586 188.5
[M+HCOO]- 395.25680 192.5
[M+CH3COO]- 409.27245 219.8
[M+Na-2H]- 371.23327 186.9
[M]+ 350.25805 190.4
[M]- 350.25915 190.4
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.