CID 3080063

Brn 4254579

Structural Information

Molecular Formula
C13H16N2S2
SMILES
C1CC(=S)N(C1)CC(=S)NCC2=CC=CC=C2
InChI
InChI=1S/C13H16N2S2/c16-12(10-15-8-4-7-13(15)17)14-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,16)
InChIKey
XILVAHDUUXIJSI-UHFFFAOYSA-N
Compound name
N-benzyl-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0755 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.082776 158.6
[M+Na]+ 287.064718 165.2
[M-H]- 263.068224 163.3
[M+NH4]+ 282.109323 176.2
[M+K]+ 303.038658 159.1
[M+H-H2O]+ 247.072760 151.8
[M+HCOO]- 309.073701 169.7
[M+CH3COO]- 323.089351 195.0
[M+Na-2H]- 285.050166 156.5
[M]+ 264.07495142 157.0
[M]- 264.07604858 157.0
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.