CID 379024

Nsc662786

Structural Information

Molecular Formula
C12H14O3S2
SMILES
C1CSC(SC1)(C(C2=CC=CC=C2)O)C(=O)O
InChI
InChI=1S/C12H14O3S2/c13-10(9-5-2-1-3-6-9)12(11(14)15)16-7-4-8-17-12/h1-3,5-6,10,13H,4,7-8H2,(H,14,15)
InChIKey
NFKSFBPBJJZFPH-UHFFFAOYSA-N
Compound name
2-[hydroxy(phenyl)methyl]-1,3-dithiane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.03842 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.04570 157.0
[M+Na]+ 293.02764 160.8
[M-H]- 269.03114 159.3
[M+NH4]+ 288.07224 173.5
[M+K]+ 309.00158 156.3
[M+H-H2O]+ 253.03568 151.6
[M+HCOO]- 315.03662 162.8
[M+CH3COO]- 329.05227 187.1
[M+Na-2H]- 291.01309 157.7
[M]+ 270.03787 153.6
[M]- 270.03897 153.6
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.