CID 3033267

Usaf pd-6

Structural Information

Molecular Formula
C12H15NO2S2
SMILES
C1=CC=C(C=C1)CSC(=S)NCCCC(=O)O
InChI
InChI=1S/C12H15NO2S2/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15)
InChIKey
NFGAEXVHQUVGAM-UHFFFAOYSA-N
Compound name
4-(benzylsulfanylcarbothioylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0544 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06168 158.7
[M+Na]+ 292.04362 163.4
[M-H]- 268.04712 159.7
[M+NH4]+ 287.08822 174.3
[M+K]+ 308.01756 157.6
[M+H-H2O]+ 252.05166 151.9
[M+HCOO]- 314.05260 169.2
[M+CH3COO]- 328.06825 193.7
[M+Na-2H]- 290.02907 158.1
[M]+ 269.05385 159.8
[M]- 269.05495 159.8
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

No patent data available for this compound.