CID 135580654

Acetic acid, (2-benzothiazolylthio)-, ((5-bromo-2-hydroxyphenyl)methylene)hydrazide, hydrate

Structural Information

Molecular Formula
C16H12BrN3O2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC(=O)N/N=C/C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C16H12BrN3O2S2/c17-11-5-6-13(21)10(7-11)8-18-20-15(22)9-23-16-19-12-3-1-2-4-14(12)24-16/h1-8,21H,9H2,(H,20,22)/b18-8+
InChIKey
SAOBFDPYYQDHTI-QGMBQPNBSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

420.95544 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.96272 168.7
[M+Na]+ 443.94466 181.6
[M-H]- 419.94816 177.8
[M+NH4]+ 438.98926 185.1
[M+K]+ 459.91860 166.8
[M+H-H2O]+ 403.95270 167.9
[M+HCOO]- 465.95364 182.7
[M+CH3COO]- 479.96929 181.8
[M+Na-2H]- 441.93011 174.3
[M]+ 420.95489 192.1
[M]- 420.95599 192.1
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.