CID 97033

Butyl orange

Structural Information

Molecular Formula
C20H27N3O3S
SMILES
CCCCN(CCCC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C20H27N3O3S/c1-3-5-15-23(16-6-4-2)19-11-7-17(8-12-19)21-22-18-9-13-20(14-10-18)27(24,25)26/h7-14H,3-6,15-16H2,1-2H3,(H,24,25,26)
InChIKey
DANYDKIZJCAJNC-UHFFFAOYSA-N
Compound name
4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

389.1773 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.18458 193.4
[M+Na]+ 412.16652 203.3
[M+NH4]+ 407.21112 199.5
[M+K]+ 428.14046 194.5
[M-H]- 388.17002 198.1
[M+Na-2H]- 410.15197 200.8
[M]+ 389.17675 196.4
[M]- 389.17785 196.4
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