CID 94096

2-acetamido-5-nitrobenzenesulphonic acid

Structural Information

Molecular Formula
C8H8N2O6S
SMILES
CC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C8H8N2O6S/c1-5(11)9-7-3-2-6(10(12)13)4-8(7)17(14,15)16/h2-4H,1H3,(H,9,11)(H,14,15,16)
InChIKey
JPLLWZUYSWNRLC-UHFFFAOYSA-N
Compound name
2-acetamido-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0103 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.017576 148.0
[M+Na]+ 282.999518 154.6
[M-H]- 259.003024 150.7
[M+NH4]+ 278.044123 162.9
[M+K]+ 298.973458 148.0
[M+H-H2O]+ 243.007560 146.4
[M+HCOO]- 305.008501 166.6
[M+CH3COO]- 319.024151 183.6
[M+Na-2H]- 280.984966 154.4
[M]+ 260.00975142 148.0
[M]- 260.01084858 148.0
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.