CID 11989704

881037-62-3

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: 79
Patents: 223.99994 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.00722	150.6
[M+Na]+	246.98916	156.9
[M+NH4]+	242.03376	157.7
[M+K]+	262.96310	148.5
[M-H]-	222.99266	148.7
[M+Na-2H]-	244.97461	149.7
[M]+	223.99939	152.1
[M]-	224.00049	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe