CID 86278652

Einecs 263-622-3

Structural Information

Molecular Formula
C18H18N4O9S
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)OC)NC(=O)C(C(=O)C)N=NC2=C(C=CC(=C2)[N+](=O)[O-])O
InChI
InChI=1S/C18H18N4O9S/c1-9-6-13(15(31-3)8-16(9)32(28,29)30)19-18(25)17(10(2)23)21-20-12-7-11(22(26)27)4-5-14(12)24/h4-8,17,24H,1-3H3,(H,19,25)(H,28,29,30)
InChIKey
OALAENYWSRKGTQ-UHFFFAOYSA-N
Compound name
4-[[2-[(2-hydroxy-5-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.07944 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.08672 197.7
[M+Na]+ 489.06866 199.9
[M-H]- 465.07216 204.0
[M+NH4]+ 484.11326 203.2
[M+K]+ 505.04260 194.9
[M+H-H2O]+ 449.07670 192.5
[M+HCOO]- 511.07764 216.1
[M+CH3COO]- 525.09329 232.4
[M+Na-2H]- 487.05411 202.2
[M]+ 466.07889 201.0
[M]- 466.07999 201.0
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.