CID 4196143

56617-09-5

Structural Information

Molecular Formula
C15H12N2O4S
SMILES
C1=CC=C2C(=C1)N(C(=S)O2)CNC3=CC(=C(C=C3)C(=O)O)O
InChI
InChI=1S/C15H12N2O4S/c18-12-7-9(5-6-10(12)14(19)20)16-8-17-11-3-1-2-4-13(11)21-15(17)22/h1-7,16,18H,8H2,(H,19,20)
InChIKey
JREMVCYMBRMSEK-UHFFFAOYSA-N
Compound name
2-hydroxy-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

316.0518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.059076 168.3
[M+Na]+ 339.041018 178.9
[M-H]- 315.044524 174.3
[M+NH4]+ 334.085623 182.3
[M+K]+ 355.014958 174.2
[M+H-H2O]+ 299.049060 161.8
[M+HCOO]- 361.050001 185.5
[M+CH3COO]- 375.065651 180.2
[M+Na-2H]- 337.026466 171.5
[M]+ 316.05125142 173.3
[M]- 316.05234858 173.3
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