CID 64633

142849-53-4

Structural Information

Molecular Formula
C18H22ClO7P
SMILES
COC1(C2(C3CC4CC2CC(C4)(C3)Cl)OO1)C5=CC(=CC=C5)OP(=O)(O)O
InChI
InChI=1S/C18H22ClO7P/c1-23-18(12-3-2-4-15(7-12)24-27(20,21)22)17(25-26-18)13-5-11-6-14(17)10-16(19,8-11)9-13/h2-4,7,11,13-14H,5-6,8-10H2,1H3,(H2,20,21,22)
InChIKey
QWXOJIDBSHLIFI-UHFFFAOYSA-N
Compound name
[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

5149
Patents

416.07916 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.08644 196.6
[M+Na]+ 439.06838 199.7
[M-H]- 415.07188 196.1
[M+NH4]+ 434.11298 208.9
[M+K]+ 455.04232 202.6
[M+H-H2O]+ 399.07642 183.2
[M+HCOO]- 461.07736 197.5
[M+CH3COO]- 475.09301 224.6
[M+Na-2H]- 437.05383 205.8
[M]+ 416.07861 212.4
[M]- 416.07971 212.4
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