CID 3075360

178408-12-3

Structural Information

Molecular Formula
C15H19NO2S2
SMILES
CC(C)(C)C(=O)CC(=O)NC(=S)SCC1=CC=CC=C1
InChI
InChI=1S/C15H19NO2S2/c1-15(2,3)12(17)9-13(18)16-14(19)20-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,18,19)
InChIKey
XMAZPOZDXQGUAZ-UHFFFAOYSA-N
Compound name
benzyl N-(4,4-dimethyl-3-oxopentanoyl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.08572 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09300 172.3
[M+Na]+ 332.07494 176.4
[M-H]- 308.07844 174.5
[M+NH4]+ 327.11954 187.0
[M+K]+ 348.04888 171.4
[M+H-H2O]+ 292.08298 165.3
[M+HCOO]- 354.08392 181.0
[M+CH3COO]- 368.09957 203.9
[M+Na-2H]- 330.06039 170.6
[M]+ 309.08517 174.4
[M]- 309.08627 174.4
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.