CID 3762248

3-(acetylamino)-4-hydroxy-5-nitrobenzenesulfonic acid

Structural Information

Molecular Formula
C8H8N2O7S
SMILES
CC(=O)NC1=C(C(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C8H8N2O7S/c1-4(11)9-6-2-5(18(15,16)17)3-7(8(6)12)10(13)14/h2-3,12H,1H3,(H,9,11)(H,15,16,17)
InChIKey
LGRLLEACBHQPTE-UHFFFAOYSA-N
Compound name
3-acetamido-4-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

276.00522 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.01250 149.8
[M+Na]+ 298.99444 156.3
[M-H]- 274.99794 151.4
[M+NH4]+ 294.03904 163.4
[M+K]+ 314.96838 149.6
[M+H-H2O]+ 259.00248 148.3
[M+HCOO]- 321.00342 167.1
[M+CH3COO]- 335.01907 184.7
[M+Na-2H]- 296.97989 155.7
[M]+ 276.00467 149.7
[M]- 276.00577 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe