CID 3051705

Brn 0831822

Structural Information

Molecular Formula
C13H10N2O2S3
SMILES
CC(C(=O)O)SC1=NC(=CS1)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C13H10N2O2S3/c1-7(12(16)17)19-13-15-9(6-18-13)11-14-8-4-2-3-5-10(8)20-11/h2-7H,1H3,(H,16,17)
InChIKey
KNYFHURBUMYSCT-UHFFFAOYSA-N
Compound name
2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.99045 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.99773 164.5
[M+Na]+ 344.97967 175.5
[M+NH4]+ 340.02427 172.9
[M+K]+ 360.95361 168.0
[M-H]- 320.98317 167.0
[M+Na-2H]- 342.96512 168.7
[M]+ 321.98990 168.1
[M]- 321.99100 168.1
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.