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 200.2
[M+Na]+ 416.15154 209.8
[M-H]- 392.15504 208.2
[M+NH4]+ 411.19614 212.9
[M+K]+ 432.12548 203.8
[M+H-H2O]+ 376.15958 183.3
[M+HCOO]- 438.16052 219.9
[M+CH3COO]- 452.17617 241.0
[M+Na-2H]- 414.13699 202.1
[M]+ 393.16177 203.3
[M]- 393.16287 203.3
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.