CID 3045459

Carbamodithioic acid, (3-(bis(2-methylpropyl)amino)-1,3-dioxopropyl)-, phenylmethyl ester

Structural Information

Molecular Formula
C19H28N2O2S2
SMILES
CC(C)CN(CC(C)C)C(=O)CC(=O)NC(=S)SCC1=CC=CC=C1
InChI
InChI=1S/C19H28N2O2S2/c1-14(2)11-21(12-15(3)4)18(23)10-17(22)20-19(24)25-13-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,20,22,24)
InChIKey
VQTAEQLELBRDDF-UHFFFAOYSA-N
Compound name
benzyl N-[3-[bis(2-methylpropyl)amino]-3-oxopropanoyl]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1592 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.16648 192.9
[M+Na]+ 403.14842 193.4
[M-H]- 379.15192 195.4
[M+NH4]+ 398.19302 204.6
[M+K]+ 419.12236 189.5
[M+H-H2O]+ 363.15646 184.3
[M+HCOO]- 425.15740 200.8
[M+CH3COO]- 439.17305 225.2
[M+Na-2H]- 401.13387 186.9
[M]+ 380.15865 196.2
[M]- 380.15975 196.2
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.