CID 139594240

Ns00040802

Structural Information

Molecular Formula
C13H12N2O5S
SMILES
C1=CC=C(C=C1)NNC2=C(C=CC(=C2)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C13H12N2O5S/c16-13(17)11-7-6-10(21(18,19)20)8-12(11)15-14-9-4-2-1-3-5-9/h1-8,14-15H,(H,16,17)(H,18,19,20)
InChIKey
AUQQWRUPKNTDFF-UHFFFAOYSA-N
Compound name
2-(2-phenylhydrazinyl)-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0467 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.053976 164.2
[M+Na]+ 331.035918 170.4
[M-H]- 307.039424 168.4
[M+NH4]+ 326.080523 176.8
[M+K]+ 347.009858 166.0
[M+H-H2O]+ 291.043960 156.8
[M+HCOO]- 353.044901 181.5
[M+CH3COO]- 367.060551 200.2
[M+Na-2H]- 329.021366 169.1
[M]+ 308.04615142 164.5
[M]- 308.04724858 164.5
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.