CID 12258416

2,2-bis(methylsulfanyl)aceticacid

Structural Information

Molecular Formula
C4H8O2S2
SMILES
CSC(C(=O)O)SC
InChI
InChI=1S/C4H8O2S2/c1-7-4(8-2)3(5)6/h4H,1-2H3,(H,5,6)
InChIKey
AAIKDESBMTXGNW-UHFFFAOYSA-N
Compound name
2,2-bis(methylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

151.99657 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.00385 127.6
[M+Na]+ 174.98579 134.4
[M-H]- 150.98929 126.6
[M+NH4]+ 170.03039 148.3
[M+K]+ 190.95973 132.2
[M+H-H2O]+ 134.99383 122.9
[M+HCOO]- 196.99477 137.4
[M+CH3COO]- 211.01042 172.2
[M+Na-2H]- 172.97124 127.0
[M]+ 151.99602 129.8
[M]- 151.99712 129.8
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