CID 45054157

2-methyl-3-phenylacrylaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C17H17N3S
SMILES
C/C(=C/C1=CC=CC=C1)/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C17H17N3S/c1-14(12-15-8-4-2-5-9-15)13-18-20-17(21)19-16-10-6-3-7-11-16/h2-13H,1H3,(H2,19,20,21)/b14-12-,18-13+
InChIKey
YDNLPOVPDBPEST-FGFUYGETSA-N
Compound name
1-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.11432 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12160 169.2
[M+Na]+ 318.10354 173.3
[M-H]- 294.10704 176.3
[M+NH4]+ 313.14814 184.2
[M+K]+ 334.07748 167.4
[M+H-H2O]+ 278.11158 160.3
[M+HCOO]- 340.11252 190.3
[M+CH3COO]- 354.12817 208.6
[M+Na-2H]- 316.08899 172.5
[M]+ 295.11377 167.6
[M]- 295.11487 167.6
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.