CID 5469598

Nsc690619

Structural Information

Molecular Formula
C16H16N2O5S2
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)NC(=S)S2)N(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C16H16N2O5S2/c19-13(20)5-7-18(8-6-14(21)22)11-3-1-10(2-4-11)9-12-15(23)17-16(24)25-12/h1-4,9H,5-8H2,(H,19,20)(H,21,22)(H,17,23,24)/b12-9-
InChIKey
NABNHBIDWSHAER-XFXZXTDPSA-N
Compound name
3-[N-(2-carboxyethyl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]anilino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.05005 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.05733 185.6
[M+Na]+ 403.03927 189.5
[M-H]- 379.04277 187.1
[M+NH4]+ 398.08387 196.1
[M+K]+ 419.01321 183.2
[M+H-H2O]+ 363.04731 179.0
[M+HCOO]- 425.04825 191.9
[M+CH3COO]- 439.06390 211.6
[M+Na-2H]- 401.02472 180.1
[M]+ 380.04950 185.7
[M]- 380.05060 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.