CID 45054511

7701-04-4

Structural Information

Molecular Formula
C17H17N3S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C=C/C2=CC=CC=C2
InChI
InChI=1S/C17H17N3S/c1-14-7-5-11-16(13-14)19-17(21)20-18-12-6-10-15-8-3-2-4-9-15/h2-13H,1H3,(H2,19,20,21)/b10-6+,18-12+
InChIKey
QNQGRRJOMXYJFW-PDDUZAPNSA-N
Compound name
1-(3-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.11432 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12160 169.9
[M+Na]+ 318.10354 181.5
[M+NH4]+ 313.14814 178.2
[M+K]+ 334.07748 170.7
[M-H]- 294.10704 176.3
[M+Na-2H]- 316.08899 179.0
[M]+ 295.11377 173.7
[M]- 295.11487 173.7
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.