CID 136996854

Schembl16802936

Structural Information

Molecular Formula
C9H7ClN4OS2
SMILES
CSC1=NSC(=N1)N=NC2=CC(=C(C=C2)O)Cl
InChI
InChI=1S/C9H7ClN4OS2/c1-16-9-11-8(17-14-9)13-12-5-2-3-7(15)6(10)4-5/h2-4,15H,1H3
InChIKey
XQNTVGDQOPVBIP-UHFFFAOYSA-N
Compound name
2-chloro-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)diazenyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

285.97498 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.98226 157.0
[M+Na]+ 308.96420 168.8
[M-H]- 284.96770 163.6
[M+NH4]+ 304.00880 174.2
[M+K]+ 324.93814 162.6
[M+H-H2O]+ 268.97224 150.3
[M+HCOO]- 330.97318 169.7
[M+CH3COO]- 344.98883 169.7
[M+Na-2H]- 306.94965 158.8
[M]+ 285.97443 163.1
[M]- 285.97553 163.1
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.