CID 5386158

Nsc600071

Structural Information

Molecular Formula
C15H18N2O4S
SMILES
CN1C(=O)/C(=C/C(=O)OC)/SC1(N(C)C2=CC=CC=C2)OC
InChI
InChI=1S/C15H18N2O4S/c1-16(11-8-6-5-7-9-11)15(21-4)17(2)14(19)12(22-15)10-13(18)20-3/h5-10H,1-4H3/b12-10-
InChIKey
WGNKSFGEFVHWDM-BENRWUELSA-N
Compound name
methyl (2Z)-2-[2-methoxy-3-methyl-2-(N-methylanilino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.09872 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10600 172.0
[M+Na]+ 345.08794 179.3
[M-H]- 321.09144 179.0
[M+NH4]+ 340.13254 189.7
[M+K]+ 361.06188 177.6
[M+H-H2O]+ 305.09598 165.4
[M+HCOO]- 367.09692 189.5
[M+CH3COO]- 381.11257 208.5
[M+Na-2H]- 343.07339 171.2
[M]+ 322.09817 177.3
[M]- 322.09927 177.3
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.