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 172.3
[M+Na]+ 416.00387 181.0
[M-H]- 392.00737 180.9
[M+NH4]+ 411.04847 187.0
[M+K]+ 431.97781 166.8
[M+H-H2O]+ 376.01191 168.8
[M+HCOO]- 438.01285 190.7
[M+CH3COO]- 452.02850 219.5
[M+Na-2H]- 413.98932 176.5
[M]+ 393.01410 191.9
[M]- 393.01520 191.9
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.