CID 369715

Nsc641768

Structural Information

Molecular Formula
C18H20NO4P
SMILES
CCOP(=O)(OCC)OC(C#N)C1=CC=C(C=C1)C2=CC=CC=C2
InChI
InChI=1S/C18H20NO4P/c1-3-21-24(20,22-4-2)23-18(14-19)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,3-4H2,1-2H3
InChIKey
NMCYMTOSPVPREO-UHFFFAOYSA-N
Compound name
[cyano-(4-phenylphenyl)methyl] diethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.113 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12028 179.9
[M+Na]+ 368.10222 187.5
[M-H]- 344.10572 183.6
[M+NH4]+ 363.14682 191.6
[M+K]+ 384.07616 183.6
[M+H-H2O]+ 328.11026 163.2
[M+HCOO]- 390.11120 202.3
[M+CH3COO]- 404.12685 220.9
[M+Na-2H]- 366.08767 180.8
[M]+ 345.11245 179.7
[M]- 345.11355 179.7
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.