CID 106069

67905-67-3

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 193.2
[M+Na]+ 431.12606 204.7
[M+NH4]+ 426.17066 197.1
[M+K]+ 447.10000 195.6
[M-H]- 407.12956 192.7
[M+Na-2H]- 429.11151 198.0
[M]+ 408.13629 194.1
[M]- 408.13739 194.1
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.