CID 380625

Nsc666300

Structural Information

Molecular Formula
C21H16O4
SMILES
CC(=O)OC(C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)OC(=O)C
InChI
InChI=1S/C21H16O4/c1-12(22)24-21(25-13(2)23)18-11-9-16-7-6-14-4-3-5-15-8-10-17(18)20(16)19(14)15/h3-11,21H,1-2H3
InChIKey
BNKITCXZLUHIAB-UHFFFAOYSA-N
Compound name
[acetyloxy(pyren-1-yl)methyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.10486 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11214 177.1
[M+Na]+ 355.09408 184.6
[M-H]- 331.09758 182.0
[M+NH4]+ 350.13868 193.9
[M+K]+ 371.06802 181.3
[M+H-H2O]+ 315.10212 168.7
[M+HCOO]- 377.10306 194.6
[M+CH3COO]- 391.11871 214.3
[M+Na-2H]- 353.07953 183.2
[M]+ 332.10431 184.0
[M]- 332.10541 184.0
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.