CID 113244

Einecs 264-215-3

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 212.3
[M+Na]+ 436.08724 223.1
[M-H]- 412.09074 220.6
[M+NH4]+ 431.13184 224.4
[M+K]+ 452.06118 217.1
[M+H-H2O]+ 396.09528 196.7
[M+HCOO]- 458.09622 226.1
[M+CH3COO]- 472.11187 240.0
[M+Na-2H]- 434.07269 214.3
[M]+ 413.09747 214.9
[M]- 413.09857 214.9
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.