CID 113388

63589-45-7

Structural Information

Molecular Formula
C21H23N5OS
SMILES
CCCCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)OC
InChI
InChI=1S/C21H23N5OS/c1-3-4-13-26(14-5-12-22)17-8-6-16(7-9-17)24-25-21-23-19-11-10-18(27-2)15-20(19)28-21/h6-11,15H,3-5,13-14H2,1-2H3
InChIKey
FUFUVKQBLHIVEP-UHFFFAOYSA-N
Compound name
3-[N-butyl-4-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.16232 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.16960 193.5
[M+Na]+ 416.15154 205.2
[M+NH4]+ 411.19614 197.9
[M+K]+ 432.12548 193.1
[M-H]- 392.15504 192.2
[M+Na-2H]- 414.13699 198.6
[M]+ 393.16177 194.4
[M]- 393.16287 194.4
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.