CID 135770349

186453-56-5

Structural Information

Molecular Formula
C17H18BrN3O2S
SMILES
CCOC1=C(C=C(C=C1)CNC(=S)N/N=C/C2=CC=CC=C2O)Br
InChI
InChI=1S/C17H18BrN3O2S/c1-2-23-16-8-7-12(9-14(16)18)10-19-17(24)21-20-11-13-5-3-4-6-15(13)22/h3-9,11,22H,2,10H2,1H3,(H2,19,21,24)/b20-11+
InChIKey
MLHYRJCJPOQYTE-RGVLZGJSSA-N
Compound name
1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.0303 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03758 176.5
[M+Na]+ 430.01952 184.8
[M-H]- 406.02302 184.9
[M+NH4]+ 425.06412 190.7
[M+K]+ 445.99346 170.4
[M+H-H2O]+ 390.02756 172.8
[M+HCOO]- 452.02850 194.6
[M+CH3COO]- 466.04415 222.2
[M+Na-2H]- 428.00497 180.3
[M]+ 407.02975 196.4
[M]- 407.03085 196.4
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.