CID 694809

82145-84-4

Structural Information

Molecular Formula
C15H11NO2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H11NO2S2/c17-14(18)11-7-5-10(6-8-11)9-19-15-16-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18)
InChIKey
XAZGUJUGDDLSEK-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

301.02313 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.03041 163.9
[M+Na]+ 324.01235 174.7
[M-H]- 300.01585 169.7
[M+NH4]+ 319.05695 181.0
[M+K]+ 339.98629 168.1
[M+H-H2O]+ 284.02039 158.0
[M+HCOO]- 346.02133 176.7
[M+CH3COO]- 360.03698 175.8
[M+Na-2H]- 321.99780 165.7
[M]+ 301.02258 169.0
[M]- 301.02368 169.0
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

patents stripe