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 167.9
[M+Na]+ 344.97967 179.8
[M-H]- 320.98317 172.6
[M+NH4]+ 340.02427 184.9
[M+K]+ 360.95361 173.6
[M+H-H2O]+ 304.98771 163.9
[M+HCOO]- 366.98865 174.6
[M+CH3COO]- 381.00430 179.1
[M+Na-2H]- 342.96512 166.4
[M]+ 321.98990 173.4
[M]- 321.99100 173.4
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.