CID 135770348

186453-55-4

Structural Information

Molecular Formula
C16H16BrN3O2S
SMILES
COC1=C(C=C(C=C1)CNC(=S)N/N=C/C2=CC=CC=C2O)Br
InChI
InChI=1S/C16H16BrN3O2S/c1-22-15-7-6-11(8-13(15)17)9-18-16(23)20-19-10-12-4-2-3-5-14(12)21/h2-8,10,21H,9H2,1H3,(H2,18,20,23)/b19-10+
InChIKey
WZECTZMISWXXQA-VXLYETTFSA-N
Compound name
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.01465 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.02193 170.3
[M+Na]+ 416.00387 172.0
[M+NH4]+ 411.04847 173.9
[M+K]+ 431.97781 170.1
[M-H]- 392.00737 173.5
[M+Na-2H]- 413.98932 174.8
[M]+ 393.01410 170.5
[M]- 393.01520 170.5
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.