CID 146248

1-pyrenehexanoic acid

Structural Information

Molecular Formula
C22H20O2
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCCC(=O)O
InChI
InChI=1S/C22H20O2/c23-20(24)8-3-1-2-5-15-9-10-18-12-11-16-6-4-7-17-13-14-19(15)22(18)21(16)17/h4,6-7,9-14H,1-3,5,8H2,(H,23,24)
InChIKey
NIFCSIAVYVXOTG-UHFFFAOYSA-N
Compound name
6-pyren-1-ylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

118
Patents

316.14633 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.15361 176.4
[M+Na]+ 339.13555 183.8
[M-H]- 315.13905 179.6
[M+NH4]+ 334.18015 193.5
[M+K]+ 355.10949 177.3
[M+H-H2O]+ 299.14359 168.1
[M+HCOO]- 361.14453 193.6
[M+CH3COO]- 375.16018 186.6
[M+Na-2H]- 337.12100 183.6
[M]+ 316.14578 181.1
[M]- 316.14688 181.1
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