CID 45054455

2-bromobenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C15H14BrN3S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=CC=C2Br
InChI
InChI=1S/C15H14BrN3S/c1-11-5-4-7-13(9-11)18-15(20)19-17-10-12-6-2-3-8-14(12)16/h2-10H,1H3,(H2,18,19,20)/b17-10+
InChIKey
IQGIDWKOKJGIEC-LICLKQGHSA-N
Compound name
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.0092 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.01648 162.3
[M+Na]+ 369.99842 171.9
[M-H]- 346.00192 172.4
[M+NH4]+ 365.04302 179.6
[M+K]+ 385.97236 157.6
[M+H-H2O]+ 330.00646 159.4
[M+HCOO]- 392.00740 182.3
[M+CH3COO]- 406.02305 213.8
[M+Na-2H]- 367.98387 167.9
[M]+ 347.00865 180.6
[M]- 347.00975 180.6
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.