CID 3051703

Brn 0825664

Structural Information

Molecular Formula
C12H8N2O2S3
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CSC(=N3)SCC(=O)O
InChI
InChI=1S/C12H8N2O2S3/c15-10(16)6-18-12-14-8(5-17-12)11-13-7-3-1-2-4-9(7)19-11/h1-5H,6H2,(H,15,16)
InChIKey
CPOJHIOJQRTWIR-UHFFFAOYSA-N
Compound name
2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.9748 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.98208 163.5
[M+Na]+ 330.96402 176.4
[M-H]- 306.96752 168.4
[M+NH4]+ 326.00862 181.2
[M+K]+ 346.93796 169.9
[M+H-H2O]+ 290.97206 159.6
[M+HCOO]- 352.97300 171.7
[M+CH3COO]- 366.98865 175.4
[M+Na-2H]- 328.94947 163.1
[M]+ 307.97425 169.2
[M]- 307.97535 169.2
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.