CID 9638953

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

Structural Information

Molecular Formula
C16H16BrN3OS
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=C(C=CC(=C2)Br)OC
InChI
InChI=1S/C16H16BrN3OS/c1-11-4-3-5-14(8-11)19-16(22)20-18-10-12-9-13(17)6-7-15(12)21-2/h3-10H,1-2H3,(H2,19,20,22)/b18-10+
InChIKey
VICUTUMEVWMFJC-VCHYOVAHSA-N
Compound name
1-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.01974 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.02702 169.8
[M+Na]+ 400.00896 179.4
[M-H]- 376.01246 179.9
[M+NH4]+ 395.05356 186.0
[M+K]+ 415.98290 165.4
[M+H-H2O]+ 360.01700 166.5
[M+HCOO]- 422.01794 189.6
[M+CH3COO]- 436.03359 219.6
[M+Na-2H]- 397.99441 174.3
[M]+ 377.01919 189.9
[M]- 377.02029 189.9
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.