CID 113244

63467-01-6

Structural Information

Molecular Formula
C19H19N5O2S2
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C19H19N5O2S2/c1-3-24(12-4-11-20)15-7-5-14(6-8-15)22-23-19-21-17-10-9-16(28(2,25)26)13-18(17)27-19/h5-10,13H,3-4,12H2,1-2H3
InChIKey
FHWQRHRVFYUHRD-UHFFFAOYSA-N
Compound name
3-[N-ethyl-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

413.09802 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.10530 190.3
[M+Na]+ 436.08724 200.7
[M+NH4]+ 431.13184 194.0
[M+K]+ 452.06118 189.2
[M-H]- 412.09074 187.9
[M+Na-2H]- 434.07269 195.1
[M]+ 413.09747 191.1
[M]- 413.09857 191.1
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.