CID 12135681

355120-40-0

Structural Information

Molecular Formula
C9H14O4S3
SMILES
CC(C)(C(=O)O)SC(=S)SC(C)(C)C(=O)O
InChI
InChI=1S/C9H14O4S3/c1-8(2,5(10)11)15-7(14)16-9(3,4)6(12)13/h1-4H3,(H,10,11)(H,12,13)
InChIKey
KFNUBPMMXWWWGU-UHFFFAOYSA-N
Compound name
2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

273
Patents

282.00543 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.01271 161.6
[M+Na]+ 304.99465 165.1
[M-H]- 280.99815 157.1
[M+NH4]+ 300.03925 175.3
[M+K]+ 320.96859 159.5
[M+H-H2O]+ 265.00269 156.2
[M+HCOO]- 327.00363 159.3
[M+CH3COO]- 341.01928 192.4
[M+Na-2H]- 302.98010 159.4
[M]+ 282.00488 162.2
[M]- 282.00598 162.2
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