CID 391198

Nsc690031

Structural Information

Molecular Formula
C17H18O3
SMILES
CC1=C(C2=CC=CC=C2C3=C1CC(O3)(C)C)OC(=O)C
InChI
InChI=1S/C17H18O3/c1-10-14-9-17(3,4)20-16(14)13-8-6-5-7-12(13)15(10)19-11(2)18/h5-8H,9H2,1-4H3
InChIKey
CPIWBFHLFXRTNX-UHFFFAOYSA-N
Compound name
(2,2,4-trimethyl-3H-benzo[g][1]benzofuran-5-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

270.12558 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 160.9
[M+Na]+ 293.11480 171.3
[M-H]- 269.11830 167.9
[M+NH4]+ 288.15940 182.7
[M+K]+ 309.08874 169.0
[M+H-H2O]+ 253.12284 155.7
[M+HCOO]- 315.12378 180.6
[M+CH3COO]- 329.13943 200.5
[M+Na-2H]- 291.10025 165.5
[M]+ 270.12503 165.9
[M]- 270.12613 165.9
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