CID 6509847

3,4,5-trimethylacetophenonethiosemicarbazone

Structural Information

Molecular Formula
C12H17N3S
SMILES
CC1=CC(=CC(=C1C)C)/C(=N\NC(=S)N)/C
InChI
InChI=1S/C12H17N3S/c1-7-5-11(6-8(2)9(7)3)10(4)14-15-12(13)16/h5-6H,1-4H3,(H3,13,15,16)/b14-10-
InChIKey
XFWCERHQAWYSFZ-UVTDQMKNSA-N
Compound name
[(Z)-1-(3,4,5-trimethylphenyl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.11432 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12160 156.1
[M+Na]+ 258.10354 165.6
[M+NH4]+ 253.14814 163.9
[M+K]+ 274.07748 158.0
[M-H]- 234.10704 159.7
[M+Na-2H]- 256.08899 160.8
[M]+ 235.11377 158.7
[M]- 235.11487 158.7
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.