CID 7575244

3-bromobenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C14H12BrN3S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC(=CC=C2)Br
InChI
InChI=1S/C14H12BrN3S/c15-12-6-4-5-11(9-12)10-16-18-14(19)17-13-7-2-1-3-8-13/h1-10H,(H2,17,18,19)/b16-10+
InChIKey
ZEIIRMLUJIVNPA-MHWRWJLKSA-N
Compound name
1-[(E)-(3-bromophenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.99353 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.00081 157.6
[M+Na]+ 355.98275 166.9
[M-H]- 331.98625 167.5
[M+NH4]+ 351.02735 175.2
[M+K]+ 371.95669 152.8
[M+H-H2O]+ 315.99079 154.9
[M+HCOO]- 377.99173 178.0
[M+CH3COO]- 392.00738 209.9
[M+Na-2H]- 353.96820 164.4
[M]+ 332.99298 175.2
[M]- 332.99408 175.2
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.