CID 110505

68540-90-9

Structural Information

Molecular Formula
C17H20N4O5S
SMILES
CN(CCS(=O)(=O)O)N=NC1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2)OC
InChI
InChI=1S/C17H20N4O5S/c1-21(10-11-27(23,24)25)20-19-15-12-13(8-9-16(15)26-2)17(22)18-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,22)(H,23,24,25)
InChIKey
AJHCCXKXUHSCOP-UHFFFAOYSA-N
Compound name
2-[[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-methylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.11545 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12273 188.3
[M+Na]+ 415.10467 192.5
[M-H]- 391.10817 197.2
[M+NH4]+ 410.14927 199.3
[M+K]+ 431.07861 190.9
[M+H-H2O]+ 375.11271 178.2
[M+HCOO]- 437.11365 211.2
[M+CH3COO]- 451.12930 230.5
[M+Na-2H]- 413.09012 193.2
[M]+ 392.11490 194.1
[M]- 392.11600 194.1
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.