CID 120064

28824-41-1

Structural Information

Molecular Formula
C18H15Br2N5S
SMILES
C1=CC(=CC=C1CCNCCC#N)N=NC2=NC3=C(S2)C=C(C=C3Br)Br
InChI
InChI=1S/C18H15Br2N5S/c19-13-10-15(20)17-16(11-13)26-18(23-17)25-24-14-4-2-12(3-5-14)6-9-22-8-1-7-21/h2-5,10-11,22H,1,6,8-9H2
InChIKey
QAGFZRDAAOJOTL-UHFFFAOYSA-N
Compound name
3-[2-[4-[(4,6-dibromo-1,3-benzothiazol-2-yl)diazenyl]phenyl]ethylamino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

490.9415 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.94878 177.7
[M+Na]+ 513.93072 174.0
[M+NH4]+ 508.97532 177.9
[M+K]+ 529.90466 175.7
[M-H]- 489.93422 176.6
[M+Na-2H]- 511.91617 178.5
[M]+ 490.94095 175.7
[M]- 490.94205 175.7
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.