CID 23111

4,5-dihydropyrene

Structural Information

Molecular Formula
C16H12
SMILES
C1CC2=CC=CC3=C2C4=C(C=CC=C41)C=C3
InChI
InChI=1S/C16H12/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-7,9H,8,10H2
InChIKey
WPCIUCNVWJNRCD-UHFFFAOYSA-N
Compound name
4,5-dihydropyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

954
Patents

204.0939 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.10118 141.6
[M+Na]+ 227.08312 150.7
[M-H]- 203.08662 146.7
[M+NH4]+ 222.12772 164.2
[M+K]+ 243.05706 145.1
[M+H-H2O]+ 187.09116 134.4
[M+HCOO]- 249.09210 161.8
[M+CH3COO]- 263.10775 155.0
[M+Na-2H]- 225.06857 153.6
[M]+ 204.09335 142.9
[M]- 204.09445 142.9
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