CID 16205555

3,5,5-trimethylhexyl dihydrogen phosphate

Structural Information

Molecular Formula
C9H21O4P
SMILES
CC(CCOP(=O)(O)O)CC(C)(C)C
InChI
InChI=1S/C9H21O4P/c1-8(7-9(2,3)4)5-6-13-14(10,11)12/h8H,5-7H2,1-4H3,(H2,10,11,12)
InChIKey
CPVSQXHMFHZDCI-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

224.11775 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.125026 157.2
[M+Na]+ 247.106968 162.7
[M-H]- 223.110474 153.5
[M+NH4]+ 242.151573 175.0
[M+K]+ 263.080908 162.3
[M+H-H2O]+ 207.115010 151.1
[M+HCOO]- 269.115951 179.2
[M+CH3COO]- 283.131601 186.0
[M+Na-2H]- 245.092416 158.8
[M]+ 224.11720142 160.8
[M]- 224.11829858 160.8
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

patents stripe