CID 459013

2-(4-ethoxyanilino)-5-nitro-benzenesulfonic acid

Structural Information

Molecular Formula
C14H14N2O6S
SMILES
CCOC1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C14H14N2O6S/c1-2-22-12-6-3-10(4-7-12)15-13-8-5-11(16(17)18)9-14(13)23(19,20)21/h3-9,15H,2H2,1H3,(H,19,20,21)
InChIKey
LUZMIBDGOFJFAT-UHFFFAOYSA-N
Compound name
2-(4-ethoxyanilino)-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.05725 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06453 170.8
[M+Na]+ 361.04647 176.5
[M-H]- 337.04997 176.4
[M+NH4]+ 356.09107 182.4
[M+K]+ 377.02041 168.5
[M+H-H2O]+ 321.05451 167.3
[M+HCOO]- 383.05545 189.7
[M+CH3COO]- 397.07110 199.9
[M+Na-2H]- 359.03192 177.6
[M]+ 338.05670 172.2
[M]- 338.05780 172.2
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.