CID 106069

Einecs 267-684-2

Structural Information

Molecular Formula
C20H20N6O2S
SMILES
CCCCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H20N6O2S/c1-2-3-12-25(13-4-11-21)16-7-5-15(6-8-16)23-24-20-22-18-10-9-17(26(27)28)14-19(18)29-20/h5-10,14H,2-4,12-13H2,1H3
InChIKey
BDHHMEVHKNSMLP-UHFFFAOYSA-N
Compound name
3-[N-butyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

408.13684 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14412 206.2
[M+Na]+ 431.12606 213.3
[M-H]- 407.12956 213.5
[M+NH4]+ 426.17066 216.6
[M+K]+ 447.10000 204.0
[M+H-H2O]+ 391.13410 192.7
[M+HCOO]- 453.13504 225.9
[M+CH3COO]- 467.15069 237.7
[M+Na-2H]- 429.11151 209.7
[M]+ 408.13629 205.3
[M]- 408.13739 205.3
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.