CID 257721

4-(2-thioxobenzothiazolin-3-ylmethylamino)benzoic acid

Structural Information

Molecular Formula
C15H12N2O2S2
SMILES
C1=CC=C2C(=C1)N(C(=S)S2)CNC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H12N2O2S2/c18-14(19)10-5-7-11(8-6-10)16-9-17-12-3-1-2-4-13(12)21-15(17)20/h1-8,16H,9H2,(H,18,19)
InChIKey
DKDLNTQSYSQOAY-UHFFFAOYSA-N
Compound name
4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

316.03403 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.041306 167.0
[M+Na]+ 339.023248 177.8
[M-H]- 315.026754 172.8
[M+NH4]+ 334.067853 183.2
[M+K]+ 354.997188 170.3
[M+H-H2O]+ 299.031290 160.9
[M+HCOO]- 361.032231 180.6
[M+CH3COO]- 375.047881 178.5
[M+Na-2H]- 337.008696 169.1
[M]+ 316.03348142 171.1
[M]- 316.03457858 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