CID 221546

Xanthic acid, butyl-, ester with mercaptoacetic acid, calcium salt

Structural Information

Molecular Formula
C7H12O3S2
SMILES
CCCCOC(=S)SCC(=O)O
InChI
InChI=1S/C7H12O3S2/c1-2-3-4-10-7(11)12-5-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKey
BRLMILCMHSUEOL-UHFFFAOYSA-N
Compound name
2-butoxycarbothioylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.02278 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.030056 143.5
[M+Na]+ 231.011998 149.2
[M-H]- 207.015504 141.9
[M+NH4]+ 226.056603 161.9
[M+K]+ 246.985938 146.0
[M+H-H2O]+ 191.020040 138.1
[M+HCOO]- 253.020981 152.9
[M+CH3COO]- 267.036631 180.8
[M+Na-2H]- 228.997446 141.6
[M]+ 208.02223142 147.2
[M]- 208.02332858 147.2
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.