CID 3004563

Nsc658346

Structural Information

Molecular Formula
C19H26N2O4S
SMILES
CCC1=C(C(=CC=C1)CC)NC(=S)NC=C(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C19H26N2O4S/c1-5-13-10-9-11-14(6-2)16(13)21-19(26)20-12-15(17(22)24-7-3)18(23)25-8-4/h9-12H,5-8H2,1-4H3,(H2,20,21,26)
InChIKey
ATAZLRNUSIIPSO-UHFFFAOYSA-N
Compound name
diethyl 2-[[(2,6-diethylphenyl)carbamothioylamino]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.16132 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16860 193.0
[M+Na]+ 401.15054 195.7
[M-H]- 377.15404 195.4
[M+NH4]+ 396.19514 204.6
[M+K]+ 417.12448 192.2
[M+H-H2O]+ 361.15858 184.7
[M+HCOO]- 423.15952 208.2
[M+CH3COO]- 437.17517 222.4
[M+Na-2H]- 399.13599 188.4
[M]+ 378.16077 197.7
[M]- 378.16187 197.7
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.