CID 4250545

1-pyrenylmethyl methanethiosulfonate

Structural Information

Molecular Formula
C18H14O2S2
SMILES
CS(=O)(=O)SCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C18H14O2S2/c1-22(19,20)21-11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)18(14)17(12)13/h2-10H,11H2,1H3
InChIKey
OXKQGBUJTFUGBB-UHFFFAOYSA-N
Compound name
1-(methylsulfonylsulfanylmethyl)pyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.04352 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.05080 171.9
[M+Na]+ 349.03274 182.4
[M-H]- 325.03624 176.5
[M+NH4]+ 344.07734 190.4
[M+K]+ 365.00668 175.9
[M+H-H2O]+ 309.04078 165.7
[M+HCOO]- 371.04172 181.7
[M+CH3COO]- 385.05737 183.1
[M+Na-2H]- 347.01819 180.8
[M]+ 326.04297 180.4
[M]- 326.04407 180.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe