CID 122259

76936-87-3

Structural Information

Molecular Formula
C18H12INO
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)NC(=O)CI
InChI
InChI=1S/C18H12INO/c19-10-16(21)20-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)18(13)17(11)12/h1-9H,10H2,(H,20,21)
InChIKey
CVEFIQVNOAJGDW-UHFFFAOYSA-N
Compound name
2-iodo-N-pyren-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

187
Patents

384.99637 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.00365 163.2
[M+Na]+ 407.98559 164.7
[M-H]- 383.98909 160.8
[M+NH4]+ 403.03019 177.4
[M+K]+ 423.95953 165.1
[M+H-H2O]+ 367.99363 151.7
[M+HCOO]- 429.99457 179.0
[M+CH3COO]- 444.01022 170.9
[M+Na-2H]- 405.97104 162.0
[M]+ 384.99582 163.5
[M]- 384.99692 163.5
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