CID 2293474

Nb-228

Structural Information

Molecular Formula
C18H13NO6S2
SMILES
CC1=C(C=CC=C1C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C18H13NO6S2/c1-9-11(3-2-4-12(9)17(23)24)13-6-5-10(25-13)7-14-16(22)19(8-15(20)21)18(26)27-14/h2-7H,8H2,1H3,(H,20,21)(H,23,24)/b14-7-
InChIKey
AAOLIJYLTOWWTF-AUWJEWJLSA-N
Compound name
3-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.01843 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.02571 192.2
[M+Na]+ 426.00765 200.6
[M-H]- 402.01115 199.8
[M+NH4]+ 421.05225 203.6
[M+K]+ 441.98159 195.6
[M+H-H2O]+ 386.01569 187.8
[M+HCOO]- 448.01663 200.3
[M+CH3COO]- 462.03228 214.0
[M+Na-2H]- 423.99310 184.9
[M]+ 403.01788 196.4
[M]- 403.01898 196.4
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.