CID 9587938

3-(2-(2-dimethylaminoacetamido)-4-n-pentylthio-phenyl)-2-methoxycarbonyliminothiazolidin-4-one

Structural Information

Molecular Formula
C20H28N4O4S2
SMILES
CCCCCSC1=CC(=C(C=C1)N\2C(=O)CS/C2=N\C(=O)OC)NC(=O)CN(C)C
InChI
InChI=1S/C20H28N4O4S2/c1-5-6-7-10-29-14-8-9-16(15(11-14)21-17(25)12-23(2)3)24-18(26)13-30-19(24)22-20(27)28-4/h8-9,11H,5-7,10,12-13H2,1-4H3,(H,21,25)/b22-19-
InChIKey
IDTNQQGDYAAWLL-QOCHGBHMSA-N
Compound name
methyl (NZ)-N-[3-[2-[[2-(dimethylamino)acetyl]amino]-4-pentylsulfanylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1552 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.16248 207.6
[M+Na]+ 475.14442 210.7
[M-H]- 451.14792 214.1
[M+NH4]+ 470.18902 217.9
[M+K]+ 491.11836 206.7
[M+H-H2O]+ 435.15246 198.6
[M+HCOO]- 497.15340 219.8
[M+CH3COO]- 511.16905 240.1
[M+Na-2H]- 473.12987 202.7
[M]+ 452.15465 214.0
[M]- 452.15575 214.0
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.