CID 96686

73791-26-1

Structural Information

Molecular Formula
C15H12N2O2S2
SMILES
C1=CC=C(C(=C1)C(=O)O)NCN2C3=CC=CC=C3SC2=S
InChI
InChI=1S/C15H12N2O2S2/c18-14(19)10-5-1-2-6-11(10)16-9-17-12-7-3-4-8-13(12)21-15(17)20/h1-8,16H,9H2,(H,18,19)
InChIKey
VDHLXPKGMXLEFH-UHFFFAOYSA-N
Compound name
2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

316.03403 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.04131 167.0
[M+Na]+ 339.02325 177.8
[M-H]- 315.02675 172.8
[M+NH4]+ 334.06785 183.2
[M+K]+ 354.99719 170.3
[M+H-H2O]+ 299.03129 160.9
[M+HCOO]- 361.03223 180.6
[M+CH3COO]- 375.04788 178.5
[M+Na-2H]- 337.00870 169.1
[M]+ 316.03348 171.1
[M]- 316.03458 171.1
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

patents stripe