CID 3004616

Nsc658820

Structural Information

Molecular Formula
C15H18N2O4S
SMILES
CCOC(=O)C(=CNC(=S)NC1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C15H18N2O4S/c1-3-20-13(18)12(14(19)21-4-2)10-16-15(22)17-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,16,17,22)
InChIKey
FCKWHZBYPKAORX-UHFFFAOYSA-N
Compound name
diethyl 2-[(phenylcarbamothioylamino)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

322.09872 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10600 176.5
[M+Na]+ 345.08794 179.4
[M-H]- 321.09144 179.0
[M+NH4]+ 340.13254 189.9
[M+K]+ 361.06188 176.6
[M+H-H2O]+ 305.09598 168.5
[M+HCOO]- 367.09692 193.2
[M+CH3COO]- 381.11257 208.0
[M+Na-2H]- 343.07339 175.1
[M]+ 322.09817 179.1
[M]- 322.09927 179.1
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

patents stripe