CID 434509

Nsc351519

Structural Information

Molecular Formula
C12H17NO3S3
SMILES
CC(=O)NCCSSCC1=CC=CC=C1CS(=O)O
InChI
InChI=1S/C12H17NO3S3/c1-10(14)13-6-7-17-18-8-11-4-2-3-5-12(11)9-19(15)16/h2-5H,6-9H2,1H3,(H,13,14)(H,15,16)
InChIKey
WSBOUSNRMAROOJ-UHFFFAOYSA-N
Compound name
[2-[(2-acetamidoethyldisulfanyl)methyl]phenyl]methanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.03705 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.04433 166.8
[M+Na]+ 342.02627 171.1
[M-H]- 318.02977 166.7
[M+NH4]+ 337.07087 179.8
[M+K]+ 358.00021 163.6
[M+H-H2O]+ 302.03431 159.6
[M+HCOO]- 364.03525 171.0
[M+CH3COO]- 378.05090 202.8
[M+Na-2H]- 340.01172 165.3
[M]+ 319.03650 168.6
[M]- 319.03760 168.6
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.