CID 3733478

86112-79-0

Structural Information

Molecular Formula
C21H16O2
SMILES
CC(=C)C(=O)OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C21H16O2/c1-13(2)21(22)23-12-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15/h3-11H,1,12H2,2H3
InChIKey
BUQDPCFXOBQDLX-UHFFFAOYSA-N
Compound name
pyren-1-ylmethyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

383
Patents

300.11502 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.12230 170.7
[M+Na]+ 323.10424 178.9
[M-H]- 299.10774 175.6
[M+NH4]+ 318.14884 189.1
[M+K]+ 339.07818 173.4
[M+H-H2O]+ 283.11228 162.5
[M+HCOO]- 345.11322 188.9
[M+CH3COO]- 359.12887 182.0
[M+Na-2H]- 321.08969 177.7
[M]+ 300.11447 175.4
[M]- 300.11557 175.4
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