CID 104977

1-pyrenemethanol

Structural Information

Molecular Formula
C17H12O
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CO
InChI
InChI=1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2
InChIKey
NGDMLQSGYUCLDC-UHFFFAOYSA-N
Compound name
pyren-1-ylmethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44
References

901
Patents

232.08882 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.096096 149.7
[M+Na]+ 255.078038 159.8
[M-H]- 231.081544 154.1
[M+NH4]+ 250.122643 170.8
[M+K]+ 271.051978 153.8
[M+H-H2O]+ 215.086080 142.7
[M+HCOO]- 277.087021 169.6
[M+CH3COO]- 291.102671 162.7
[M+Na-2H]- 253.063486 161.1
[M]+ 232.08827142 152.9
[M]- 232.08936858 152.9
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