CID 9583628

Ccg-54364

Structural Information

Molecular Formula
C15H12N2O5S
SMILES
C1=CC=C(C(=C1)C(=O)O)SC/C(=N\O)/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H12N2O5S/c18-15(19)12-3-1-2-4-14(12)23-9-13(16-20)10-5-7-11(8-6-10)17(21)22/h1-8,20H,9H2,(H,18,19)/b16-13+
InChIKey
AGTBVLFTNFMDTG-DTQAZKPQSA-N
Compound name
2-[(2Z)-2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.0467 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.053976 171.2
[M+Na]+ 355.035918 175.1
[M-H]- 331.039424 176.2
[M+NH4]+ 350.080523 182.6
[M+K]+ 371.009858 166.9
[M+H-H2O]+ 315.043960 167.4
[M+HCOO]- 377.044901 189.2
[M+CH3COO]- 391.060551 199.9
[M+Na-2H]- 353.021366 174.4
[M]+ 332.04615142 170.5
[M]- 332.04724858 170.5
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

No patent data available for this compound.