CID 70336

Acetic acid, [(phenylthioxomethyl)thio]-

Structural Information

Molecular Formula
C9H8O2S2
SMILES
C1=CC=C(C=C1)C(=S)SCC(=O)O
InChI
InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey
XBEIANFIOZTEDE-UHFFFAOYSA-N
Compound name
2-(benzenecarbonothioylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1020
Patents

211.99657 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.00385 142.2
[M+Na]+ 234.98579 149.1
[M-H]- 210.98929 144.2
[M+NH4]+ 230.03039 160.5
[M+K]+ 250.95973 144.4
[M+H-H2O]+ 194.99383 136.6
[M+HCOO]- 256.99477 152.8
[M+CH3COO]- 271.01042 180.8
[M+Na-2H]- 232.97124 142.3
[M]+ 211.99602 143.3
[M]- 211.99712 143.3
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