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

3
Patents

316.0518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05908 168.3
[M+Na]+ 339.04102 178.9
[M-H]- 315.04452 174.3
[M+NH4]+ 334.08562 182.3
[M+K]+ 355.01496 174.2
[M+H-H2O]+ 299.04906 161.8
[M+HCOO]- 361.05000 185.5
[M+CH3COO]- 375.06565 180.2
[M+Na-2H]- 337.02647 171.5
[M]+ 316.05125 173.3
[M]- 316.05235 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