CID 155970256

2490432-02-3

Structural Information

Molecular Formula
C17H19N3O6S
SMILES
CCCCN(C1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2)N=O
InChI
InChI=1S/C17H19N3O6S/c1-2-3-9-20(19-23)14-10-12(17(21)22)11-15(27(18,24)25)16(14)26-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9H2,1H3,(H,21,22)(H2,18,24,25)
InChIKey
PYLMCQWIQTYALH-UHFFFAOYSA-N
Compound name
3-[butyl(nitroso)amino]-4-phenoxy-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.09946 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.10674 187.6
[M+Na]+ 416.08868 192.7
[M-H]- 392.09218 194.9
[M+NH4]+ 411.13328 198.0
[M+K]+ 432.06262 190.6
[M+H-H2O]+ 376.09672 178.2
[M+HCOO]- 438.09766 207.6
[M+CH3COO]- 452.11331 227.4
[M+Na-2H]- 414.07413 190.1
[M]+ 393.09891 193.4
[M]- 393.10001 193.4
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.