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]+ 209.03006 143.5
[M+Na]+ 231.01200 149.2
[M-H]- 207.01550 141.9
[M+NH4]+ 226.05660 161.9
[M+K]+ 246.98594 146.0
[M+H-H2O]+ 191.02004 138.1
[M+HCOO]- 253.02098 152.9
[M+CH3COO]- 267.03663 180.8
[M+Na-2H]- 228.99745 141.6
[M]+ 208.02223 147.2
[M]- 208.02333 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.