CID 109092

Einecs 262-817-0

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 198.8
[M+Na]+ 409.02450 208.7
[M-H]- 385.02800 205.6
[M+NH4]+ 404.06910 210.6
[M+K]+ 424.99844 197.9
[M+H-H2O]+ 369.03254 187.3
[M+HCOO]- 431.03348 215.3
[M+CH3COO]- 445.04913 228.5
[M+Na-2H]- 407.00995 203.3
[M]+ 386.03473 198.2
[M]- 386.03583 198.2
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.