CID 45054884

2-bromobenzaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C14H11BrClN3S
SMILES
C1=CC=C(C(=C1)/C=N/NC(=S)NC2=CC(=CC=C2)Cl)Br
InChI
InChI=1S/C14H11BrClN3S/c15-13-7-2-1-4-10(13)9-17-19-14(20)18-12-6-3-5-11(16)8-12/h1-9H,(H2,18,19,20)/b17-9+
InChIKey
LVZGXAIVMNHHAK-RQZCQDPDSA-N
Compound name
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.95456 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.96184 164.2
[M+Na]+ 389.94378 175.2
[M-H]- 365.94728 174.4
[M+NH4]+ 384.98838 181.7
[M+K]+ 405.91772 159.4
[M+H-H2O]+ 349.95182 162.5
[M+HCOO]- 411.95276 180.3
[M+CH3COO]- 425.96841 214.3
[M+Na-2H]- 387.92923 169.9
[M]+ 366.95401 184.3
[M]- 366.95511 184.3
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.