CID 434224

Nsc345847

Structural Information

Molecular Formula
C16H18O4S5
SMILES
C1=CC=C(C(=C1)CSSSCC2=CC=CC=C2CS(=O)O)CS(=O)O
InChI
InChI=1S/C16H18O4S5/c17-24(18)11-15-7-3-1-5-13(15)9-21-23-22-10-14-6-2-4-8-16(14)12-25(19)20/h1-8H,9-12H2,(H,17,18)(H,19,20)
InChIKey
NJGUBKDGOVFDAZ-UHFFFAOYSA-N
Compound name
[2-[[[2-(sulfinomethyl)phenyl]methyltrisulfanyl]methyl]phenyl]methanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.98087 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.98815 193.2
[M+Na]+ 456.97009 196.9
[M-H]- 432.97359 191.2
[M+NH4]+ 452.01469 199.7
[M+K]+ 472.94403 182.9
[M+H-H2O]+ 416.97813 186.0
[M+HCOO]- 478.97907 184.6
[M+CH3COO]- 492.99472 217.6
[M+Na-2H]- 454.95554 193.7
[M]+ 433.98032 189.1
[M]- 433.98142 189.1
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

No patent data available for this compound.