CID 57348143

Ec 411-110-7

Structural Information

Molecular Formula
C20H25N4O2S
SMILES
CCN(CCO)C1=CC(=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C)C
InChI
InChI=1S/C20H25N4O2S/c1-5-24(10-11-25)15-6-8-17(14(2)12-15)21-22-20-23(3)18-9-7-16(26-4)13-19(18)27-20/h6-9,12-13,25H,5,10-11H2,1-4H3/q+1
InChIKey
BUPIWTQVPGUTOV-UHFFFAOYSA-N
Compound name
2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-3-methylanilino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.16983 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17711 191.7
[M+Na]+ 408.15905 200.0
[M-H]- 384.16255 201.7
[M+NH4]+ 403.20365 206.1
[M+K]+ 424.13299 190.4
[M+H-H2O]+ 368.16709 184.9
[M+HCOO]- 430.16803 214.5
[M+CH3COO]- 444.18368 225.4
[M+Na-2H]- 406.14450 196.3
[M]+ 385.16928 199.9
[M]- 385.17038 199.9
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.