CID 3004624

Nsc658901

Structural Information

Molecular Formula
C17H22N2O5S
SMILES
CCOC1=CC=C(C=C1)NC(=S)NC=C(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C17H22N2O5S/c1-4-22-13-9-7-12(8-10-13)19-17(25)18-11-14(15(20)23-5-2)16(21)24-6-3/h7-11H,4-6H2,1-3H3,(H2,18,19,25)
InChIKey
XOMTYPXRGGMOAM-UHFFFAOYSA-N
Compound name
diethyl 2-[[(4-ethoxyphenyl)carbamothioylamino]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.12494 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13222 187.5
[M+Na]+ 389.11416 190.0
[M-H]- 365.11766 189.8
[M+NH4]+ 384.15876 199.2
[M+K]+ 405.08810 187.5
[M+H-H2O]+ 349.12220 179.1
[M+HCOO]- 411.12314 203.6
[M+CH3COO]- 425.13879 217.3
[M+Na-2H]- 387.09961 184.8
[M]+ 366.12439 192.5
[M]- 366.12549 192.5
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.