CID 9921763

4-cyano-4-((phenylcarbonothioyl)thio)pentanoic acid

Structural Information

Molecular Formula
C13H13NO2S2
SMILES
CC(CCC(=O)O)(C#N)SC(=S)C1=CC=CC=C1
InChI
InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
InChIKey
YNKQCPNHMVAWHN-UHFFFAOYSA-N
Compound name
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1909
Patents

279.03876 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.04604 174.7
[M+Na]+ 302.02798 182.6
[M-H]- 278.03148 177.0
[M+NH4]+ 297.07258 189.0
[M+K]+ 318.00192 177.9
[M+H-H2O]+ 262.03602 162.5
[M+HCOO]- 324.03696 180.2
[M+CH3COO]- 338.05261 204.7
[M+Na-2H]- 300.01343 173.4
[M]+ 279.03821 171.5
[M]- 279.03931 171.5
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