CID 13555714

1-iodopyrene

Structural Information

Molecular Formula
C16H9I
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)I
InChI
InChI=1S/C16H9I/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKey
CWNJSSNWLUIMDP-UHFFFAOYSA-N
Compound name
1-iodopyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

327.9749 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.98218 143.6
[M+Na]+ 350.96412 147.1
[M-H]- 326.96762 141.6
[M+NH4]+ 346.00872 160.6
[M+K]+ 366.93806 147.2
[M+H-H2O]+ 310.97216 132.8
[M+HCOO]- 372.97310 160.0
[M+CH3COO]- 386.98875 153.2
[M+Na-2H]- 348.94957 144.5
[M]+ 327.97435 143.9
[M]- 327.97545 143.9
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