CID 494948

Nsc638476

Structural Information

Molecular Formula
C18H24O4
SMILES
CC12CCC3CCCCC3(C(O1)OCC4=CC=CC=C4)OO2
InChI
InChI=1S/C18H24O4/c1-17-12-10-15-9-5-6-11-18(15,22-21-17)16(20-17)19-13-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3
InChIKey
YPXQJHNIWNKEAX-UHFFFAOYSA-N
Compound name
9-methyl-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.16745 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.174726 167.7
[M+Na]+ 327.156668 174.6
[M-H]- 303.160174 174.1
[M+NH4]+ 322.201273 184.5
[M+K]+ 343.130608 171.6
[M+H-H2O]+ 287.164710 165.1
[M+HCOO]- 349.165651 174.9
[M+CH3COO]- 363.181301 176.4
[M+Na-2H]- 325.142116 178.0
[M]+ 304.16690142 167.5
[M]- 304.16799858 167.5
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.