CID 5726022

330210-28-1

Structural Information

Molecular Formula
C17H13NO3S2
SMILES
CC(C(=O)O)N1C(=O)/C(=C/C2=CC=CC3=CC=CC=C32)/SC1=S
InChI
InChI=1S/C17H13NO3S2/c1-10(16(20)21)18-15(19)14(23-17(18)22)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-10H,1H3,(H,20,21)/b14-9-
InChIKey
GGKRDSVPAHFGQP-ZROIWOOFSA-N
Compound name
2-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.0337 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.04098 176.7
[M+Na]+ 366.02292 185.0
[M-H]- 342.02642 181.4
[M+NH4]+ 361.06752 191.7
[M+K]+ 381.99686 178.1
[M+H-H2O]+ 326.03096 171.2
[M+HCOO]- 388.03190 183.9
[M+CH3COO]- 402.04755 206.2
[M+Na-2H]- 364.00837 173.2
[M]+ 343.03315 178.0
[M]- 343.03425 178.0
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.