CID 3004614

Nsc658817

Structural Information

Molecular Formula
C17H22N2O4S
SMILES
CCOC(=O)C(=CNC(=S)NC1=C(C=CC(=C1)C)C)C(=O)OCC
InChI
InChI=1S/C17H22N2O4S/c1-5-22-15(20)13(16(21)23-6-2)10-18-17(24)19-14-9-11(3)7-8-12(14)4/h7-10H,5-6H2,1-4H3,(H2,18,19,24)
InChIKey
XOEBMJKTMLFNDP-UHFFFAOYSA-N
Compound name
diethyl 2-[[(2,5-dimethylphenyl)carbamothioylamino]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.13004 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13732 184.2
[M+Na]+ 373.11926 187.9
[M-H]- 349.12276 187.1
[M+NH4]+ 368.16386 197.0
[M+K]+ 389.09320 184.8
[M+H-H2O]+ 333.12730 176.4
[M+HCOO]- 395.12824 200.1
[M+CH3COO]- 409.14389 216.5
[M+Na-2H]- 371.10471 180.6
[M]+ 350.12949 188.3
[M]- 350.13059 188.3
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.