CID 179886

Pyren-2-ylmethyl hydrogen sulfate

Structural Information

Molecular Formula
C17H12O4S
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)COS(=O)(=O)O)C=C2
InChI
InChI=1S/C17H12O4S/c18-22(19,20)21-10-11-8-14-6-4-12-2-1-3-13-5-7-15(9-11)17(14)16(12)13/h1-9H,10H2,(H,18,19,20)
InChIKey
BXQLMAIEVDQAEP-UHFFFAOYSA-N
Compound name
pyren-2-ylmethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

312.04562 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.052896 167.9
[M+Na]+ 335.034838 178.1
[M-H]- 311.038344 172.1
[M+NH4]+ 330.079443 185.9
[M+K]+ 351.008778 173.3
[M+H-H2O]+ 295.042880 161.4
[M+HCOO]- 357.043821 182.1
[M+CH3COO]- 371.059471 179.6
[M+Na-2H]- 333.020286 178.5
[M]+ 312.04507142 176.2
[M]- 312.04616858 176.2
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

No patent data available for this compound.