CID 592013

((4-methoxybenzothioyl)thio)acetic acid

Structural Information

Molecular Formula
C10H10O3S2
SMILES
COC1=CC=C(C=C1)C(=S)SCC(=O)O
InChI
InChI=1S/C10H10O3S2/c1-13-8-4-2-7(3-5-8)10(14)15-6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
InChIKey
OYGMVZNPQIMDSA-UHFFFAOYSA-N
Compound name
2-(4-methoxybenzenecarbothioyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

242.00714 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.01442 149.3
[M+Na]+ 264.99636 156.3
[M-H]- 240.99986 151.3
[M+NH4]+ 260.04096 166.5
[M+K]+ 280.97030 151.8
[M+H-H2O]+ 225.00440 143.4
[M+HCOO]- 287.00534 159.8
[M+CH3COO]- 301.02099 186.8
[M+Na-2H]- 262.98181 148.6
[M]+ 242.00659 152.5
[M]- 242.00769 152.5
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

patents stripe