CID 85506

16588-67-3

Structural Information

Molecular Formula
C20H21N5O2S2
SMILES
CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)C)C
InChI
InChI=1S/C20H21N5O2S2/c1-4-25(11-5-10-21)15-6-8-17(14(2)12-15)23-24-20-22-18-9-7-16(29(3,26)27)13-19(18)28-20/h6-9,12-13H,4-5,11H2,1-3H3
InChIKey
IMWICXCTLULCFP-UHFFFAOYSA-N
Compound name
3-[N-ethyl-3-methyl-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

71
Patents

427.11368 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.12096 216.3
[M+Na]+ 450.10290 227.3
[M-H]- 426.10640 224.8
[M+NH4]+ 445.14750 228.1
[M+K]+ 466.07684 221.3
[M+H-H2O]+ 410.11094 200.8
[M+HCOO]- 472.11188 229.7
[M+CH3COO]- 486.12753 243.6
[M+Na-2H]- 448.08835 217.4
[M]+ 427.11313 219.6
[M]- 427.11423 219.6
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

patents stripe