CID 485620

2-(methyldisulfanyl)benzoic acid

Structural Information

Molecular Formula
C8H8O2S2
SMILES
CSSC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C8H8O2S2/c1-11-12-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
MTKBIIRBNWIGBE-UHFFFAOYSA-N
Compound name
2-(methyldisulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

199.99657 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.00385 137.4
[M+Na]+ 222.98579 145.5
[M-H]- 198.98929 139.7
[M+NH4]+ 218.03039 156.5
[M+K]+ 238.95973 141.1
[M+H-H2O]+ 182.99383 132.0
[M+HCOO]- 244.99477 149.1
[M+CH3COO]- 259.01042 179.6
[M+Na-2H]- 220.97124 138.3
[M]+ 199.99602 139.8
[M]- 199.99712 139.8
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

patents stripe