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

15
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

literature stripe

Patent stripe

patents stripe