CID 11989704

2-(((ethylthio)carbonothioyl)thio)-2-methylpropanoic acid

Structural Information

Molecular Formula
C7H12O2S3
SMILES
CCSC(=S)SC(C)(C)C(=O)O
InChI
InChI=1S/C7H12O2S3/c1-4-11-6(10)12-7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)
InChIKey
UKOGBBSRQCYUQV-UHFFFAOYSA-N
Compound name
2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

96
Patents

223.99994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.00722 147.1
[M+Na]+ 246.98916 152.6
[M-H]- 222.99266 144.7
[M+NH4]+ 242.03376 164.3
[M+K]+ 262.96310 147.1
[M+H-H2O]+ 206.99720 141.7
[M+HCOO]- 268.99814 148.5
[M+CH3COO]- 283.01379 184.9
[M+Na-2H]- 244.97461 144.8
[M]+ 223.99939 148.0
[M]- 224.00049 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe