CID 162463

Einecs 255-334-1

Structural Information

Molecular Formula
C17H13Cl2N5S
SMILES
CN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=CC(=C(C=C3S2)Cl)Cl
InChI
InChI=1S/C17H13Cl2N5S/c1-24(8-2-7-20)12-5-3-11(4-6-12)22-23-17-21-15-9-13(18)14(19)10-16(15)25-17/h3-6,9-10H,2,8H2,1H3
InChIKey
ZYGZQXAGOIGRCZ-UHFFFAOYSA-N
Compound name
3-[4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

389.0269 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.03418 199.2
[M+Na]+ 412.01612 212.5
[M-H]- 388.01962 207.3
[M+NH4]+ 407.06072 213.7
[M+K]+ 427.99006 204.3
[M+H-H2O]+ 372.02416 184.6
[M+HCOO]- 434.02510 211.0
[M+CH3COO]- 448.04075 208.7
[M+Na-2H]- 410.00157 200.3
[M]+ 389.02635 203.4
[M]- 389.02745 203.4
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.