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
1
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]+ 313.05290 167.9
[M+Na]+ 335.03484 178.1
[M-H]- 311.03834 172.1
[M+NH4]+ 330.07944 185.9
[M+K]+ 351.00878 173.3
[M+H-H2O]+ 295.04288 161.4
[M+HCOO]- 357.04382 182.1
[M+CH3COO]- 371.05947 179.6
[M+Na-2H]- 333.02029 178.5
[M]+ 312.04507 176.2
[M]- 312.04617 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.