CID 45054474

4-methylbenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C16H17N3S
SMILES
CC1=CC=C(C=C1)/C=N/NC(=S)NC2=CC=CC(=C2)C
InChI
InChI=1S/C16H17N3S/c1-12-6-8-14(9-7-12)11-17-19-16(20)18-15-5-3-4-13(2)10-15/h3-11H,1-2H3,(H2,18,19,20)/b17-11+
InChIKey
UYKUKIBYZVBZSB-GZTJUZNOSA-N
Compound name
1-(3-methylphenyl)-3-[(E)-(4-methylphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.11432 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12160 165.2
[M+Na]+ 306.10354 171.5
[M-H]- 282.10704 173.2
[M+NH4]+ 301.14814 181.5
[M+K]+ 322.07748 165.9
[M+H-H2O]+ 266.11158 156.7
[M+HCOO]- 328.11252 187.5
[M+CH3COO]- 342.12817 208.5
[M+Na-2H]- 304.08899 168.6
[M]+ 283.11377 165.4
[M]- 283.11487 165.4
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.