CID 76977

1-pyrenebutyric acid

Structural Information

Molecular Formula
C20H16O2
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)O
InChI
InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)
InChIKey
QXYRRCOJHNZVDJ-UHFFFAOYSA-N
Compound name
4-pyren-1-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

133
References

3983
Patents

288.11502 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12230 166.8
[M+Na]+ 311.10424 175.2
[M-H]- 287.10774 170.5
[M+NH4]+ 306.14884 185.2
[M+K]+ 327.07818 169.1
[M+H-H2O]+ 271.11228 159.0
[M+HCOO]- 333.11322 184.8
[M+CH3COO]- 347.12887 178.0
[M+Na-2H]- 309.08969 175.2
[M]+ 288.11447 170.9
[M]- 288.11557 170.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.