CID 86066610

2-(2-(methyldisulfanyl)phenyl)acetic acid

Structural Information

Molecular Formula
C9H10O2S2
SMILES
CSSC1=CC=CC=C1CC(=O)O
InChI
InChI=1S/C9H10O2S2/c1-12-13-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
LOPXATAJONGTDM-UHFFFAOYSA-N
Compound name
2-[2-(methyldisulfanyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

214.01222 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.01950 141.6
[M+Na]+ 237.00144 149.3
[M-H]- 213.00494 143.8
[M+NH4]+ 232.04604 160.2
[M+K]+ 252.97538 144.7
[M+H-H2O]+ 197.00948 136.0
[M+HCOO]- 259.01042 153.1
[M+CH3COO]- 273.02607 182.5
[M+Na-2H]- 234.98689 142.1
[M]+ 214.01167 144.4
[M]- 214.01277 144.4
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