CID 120064

3-((4-((4,6-dibromo-2-benzothiazolyl)azo)phenyl)ethylamino)propanenitrile

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 169.5
[M+Na]+ 513.93072 182.4
[M-H]- 489.93422 176.3
[M+NH4]+ 508.97532 182.8
[M+K]+ 529.90466 164.3
[M+H-H2O]+ 473.93876 167.8
[M+HCOO]- 535.93970 186.4
[M+CH3COO]- 549.95535 180.4
[M+Na-2H]- 511.91617 174.8
[M]+ 490.94095 199.7
[M]- 490.94205 199.7
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.