CID 361244

Nsc624195

Structural Information

Molecular Formula
C10H14O2S3
SMILES
CC1=CC=C(C=C1)SSCCCS(=O)O
InChI
InChI=1S/C10H14O2S3/c1-9-3-5-10(6-4-9)14-13-7-2-8-15(11)12/h3-6H,2,7-8H2,1H3,(H,11,12)
InChIKey
UGNFNTMQYJLCFQ-UHFFFAOYSA-N
Compound name
3-[(4-methylphenyl)disulfanyl]propane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.0156 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.02288 151.6
[M+Na]+ 285.00482 158.4
[M-H]- 261.00832 152.5
[M+NH4]+ 280.04942 167.8
[M+K]+ 300.97876 151.3
[M+H-H2O]+ 245.01286 145.5
[M+HCOO]- 307.01380 156.5
[M+CH3COO]- 321.02945 191.2
[M+Na-2H]- 282.99027 150.7
[M]+ 262.01505 153.8
[M]- 262.01615 153.8
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.