CID 135479796

Schembl13780382

Structural Information

Molecular Formula
C14H9Br2N3O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)N/N=C/C3=CC(=C(C(=C3O)Br)O)Br
InChI
InChI=1S/C14H9Br2N3O2S/c15-8-5-7(12(20)11(16)13(8)21)6-17-19-14-18-9-3-1-2-4-10(9)22-14/h1-6,20-21H,(H,18,19)/b17-6+
InChIKey
FJOXPIUAYXYVCO-UBKPWBPPSA-N
Compound name
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

440.87823 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.88551 157.4
[M+Na]+ 463.86745 169.5
[M-H]- 439.87095 166.1
[M+NH4]+ 458.91205 173.1
[M+K]+ 479.84139 152.3
[M+H-H2O]+ 423.87549 164.2
[M+HCOO]- 485.87643 171.3
[M+CH3COO]- 499.89208 170.6
[M+Na-2H]- 461.85290 163.6
[M]+ 440.87768 194.0
[M]- 440.87878 194.0
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

patents stripe