CID 53966967

Schembl11523610

Structural Information

Molecular Formula
C22H31O4P
SMILES
CCCCCC1=CC=C(C=C1)OP(=O)(O)OC2=CC=C(C=C2)CCCCC
InChI
InChI=1S/C22H31O4P/c1-3-5-7-9-19-11-15-21(16-12-19)25-27(23,24)26-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3,(H,23,24)
InChIKey
JOXZTMITHCBDOE-UHFFFAOYSA-N
Compound name
bis(4-pentylphenyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

390.19598 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.20326 200.7
[M+Na]+ 413.18520 204.6
[M-H]- 389.18870 203.6
[M+NH4]+ 408.22980 211.7
[M+K]+ 429.15914 200.4
[M+H-H2O]+ 373.19324 189.4
[M+HCOO]- 435.19418 225.0
[M+CH3COO]- 449.20983 220.5
[M+Na-2H]- 411.17065 199.3
[M]+ 390.19543 206.9
[M]- 390.19653 206.9
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