CID 179887

132769-78-9

Structural Information

Molecular Formula
C18H14O4S
SMILES
CC(C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)OS(=O)(=O)O
InChI
InChI=1S/C18H14O4S/c1-11(22-23(19,20)21)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-11H,1H3,(H,19,20,21)
InChIKey
RKSXMHNLGDICSW-UHFFFAOYSA-N
Compound name
1-pyren-1-ylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.06128 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06856 172.4
[M+Na]+ 349.05050 181.6
[M-H]- 325.05400 176.2
[M+NH4]+ 344.09510 189.6
[M+K]+ 365.02444 177.2
[M+H-H2O]+ 309.05854 165.7
[M+HCOO]- 371.05948 185.0
[M+CH3COO]- 385.07513 183.4
[M+Na-2H]- 347.03595 181.5
[M]+ 326.06073 180.3
[M]- 326.06183 180.3
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.