CID 91201566

Ns00117044

Structural Information

Molecular Formula
C18H14O4S
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCOS(=O)(=O)O
InChI
InChI=1S/C18H14O4S/c19-23(20,21)22-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9H,10-11H2,(H,19,20,21)
InChIKey
YPIDVHOTOYRMEZ-UHFFFAOYSA-N
Compound name
2-pyren-1-ylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 172.5
[M+Na]+ 349.05050 182.2
[M-H]- 325.05400 176.4
[M+NH4]+ 344.09510 189.9
[M+K]+ 365.02444 177.2
[M+H-H2O]+ 309.05854 165.7
[M+HCOO]- 371.05948 186.3
[M+CH3COO]- 385.07513 183.7
[M+Na-2H]- 347.03595 182.6
[M]+ 326.06073 181.0
[M]- 326.06183 181.0
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.