CID 161512

26021-89-6

Structural Information

Molecular Formula
C22H26N5OS
SMILES
CCCCN(CCC#N)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C
InChI
InChI=1S/C22H26N5OS/c1-4-5-14-27(15-6-13-23)18-9-7-17(8-10-18)24-25-22-26(2)20-12-11-19(28-3)16-21(20)29-22/h7-12,16H,4-6,14-15H2,1-3H3/q+1
InChIKey
VNDWAWLUWATWCR-UHFFFAOYSA-N
Compound name
3-[N-butyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

408.18582 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.19310 206.7
[M+Na]+ 431.17504 216.0
[M-H]- 407.17854 214.8
[M+NH4]+ 426.21964 218.6
[M+K]+ 447.14898 205.0
[M+H-H2O]+ 391.18308 192.1
[M+HCOO]- 453.18402 225.5
[M+CH3COO]- 467.19967 238.5
[M+Na-2H]- 429.16049 209.4
[M]+ 408.18527 208.9
[M]- 408.18637 208.9
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.