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]+ 296.121596 168.7
[M+Na]+ 318.103538 174.1
[M-H]- 294.107044 176.2
[M+NH4]+ 313.148143 184.1
[M+K]+ 334.077478 167.6
[M+H-H2O]+ 278.111580 159.9
[M+HCOO]- 340.112521 190.9
[M+CH3COO]- 354.128171 208.9
[M+Na-2H]- 316.088986 172.4
[M]+ 295.11377142 168.1
[M]- 295.11486858 168.1
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.