CID 135499446

Nsc660016

Structural Information

Molecular Formula
C13H19N3O6S
SMILES
CCOC(=O)C/C(=C(/C=N/C(=S)NNC(=O)C)\C(=O)OCC)/O
InChI
InChI=1S/C13H19N3O6S/c1-4-21-11(19)6-10(18)9(12(20)22-5-2)7-14-13(23)16-15-8(3)17/h7,18H,4-6H2,1-3H3,(H,15,17)(H,16,23)/b10-9+,14-7+
InChIKey
CMKJLZLDPSXKKT-KHXSGPMKSA-N
Compound name
diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.09946 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10674 181.1
[M+Na]+ 368.08868 182.2
[M-H]- 344.09218 180.0
[M+NH4]+ 363.13328 192.9
[M+K]+ 384.06262 181.6
[M+H-H2O]+ 328.09672 173.2
[M+HCOO]- 390.09766 196.2
[M+CH3COO]- 404.11331 214.4
[M+Na-2H]- 366.07413 176.5
[M]+ 345.09891 184.1
[M]- 345.10001 184.1
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

No patent data available for this compound.