CID 9609687

5-bromo-2-methoxybenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C15H14BrN3OS
SMILES
COC1=C(C=C(C=C1)Br)/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C15H14BrN3OS/c1-20-14-8-7-12(16)9-11(14)10-17-19-15(21)18-13-5-3-2-4-6-13/h2-10H,1H3,(H2,18,19,21)/b17-10+
InChIKey
TXOQLLOOXSHJEY-LICLKQGHSA-N
Compound name
1-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.0041 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.01138 165.2
[M+Na]+ 385.99332 174.4
[M-H]- 361.99682 175.1
[M+NH4]+ 381.03792 181.7
[M+K]+ 401.96726 160.7
[M+H-H2O]+ 346.00136 162.0
[M+HCOO]- 408.00230 185.3
[M+CH3COO]- 422.01795 215.7
[M+Na-2H]- 383.97877 170.8
[M]+ 363.00355 184.6
[M]- 363.00465 184.6
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.