CID 109092

61488-78-6

Structural Information

Molecular Formula
C16H11ClN6O2S
SMILES
C1=CC(=C(C=C1N=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])Cl)NCCC#N
InChI
InChI=1S/C16H11ClN6O2S/c17-12-8-10(2-4-13(12)19-7-1-6-18)21-22-16-20-14-5-3-11(23(24)25)9-15(14)26-16/h2-5,8-9,19H,1,7H2
InChIKey
NWEQNTISLULYNS-UHFFFAOYSA-N
Compound name
3-[2-chloro-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.03528 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.04256 183.2
[M+Na]+ 409.02450 196.3
[M+NH4]+ 404.06910 187.8
[M+K]+ 424.99844 187.0
[M-H]- 385.02800 182.7
[M+Na-2H]- 407.00995 188.5
[M]+ 386.03473 184.7
[M]- 386.03583 184.7
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.