CID 117075

71215-84-4

Structural Information

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

2D Structure

compound 2d structure
2
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 191.6
[M+Na]+ 408.15905 198.7
[M-H]- 384.16255 201.4
[M+NH4]+ 403.20365 205.7
[M+K]+ 424.13299 189.7
[M+H-H2O]+ 368.16709 184.8
[M+HCOO]- 430.16803 213.5
[M+CH3COO]- 444.18368 225.0
[M+Na-2H]- 406.14450 195.9
[M]+ 385.16928 198.9
[M]- 385.17038 198.9
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.