CID 135478423

5-bromo-2-hydroxybenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C15H14BrN3OS
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=C(C=CC(=C2)Br)O
InChI
InChI=1S/C15H14BrN3OS/c1-10-3-2-4-13(7-10)18-15(21)19-17-9-11-8-12(16)5-6-14(11)20/h2-9,20H,1H3,(H2,18,19,21)/b17-9+
InChIKey
DUOBDEAFXOWDLH-RQZCQDPDSA-N
Compound name
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

363.0041 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.01138 165.5
[M+Na]+ 385.99332 175.0
[M-H]- 361.99682 174.4
[M+NH4]+ 381.03792 181.5
[M+K]+ 401.96726 160.4
[M+H-H2O]+ 346.00136 162.5
[M+HCOO]- 408.00230 184.1
[M+CH3COO]- 422.01795 214.7
[M+Na-2H]- 383.97877 170.0
[M]+ 363.00355 183.5
[M]- 363.00465 183.5
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

patents stripe