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 154.4
[M+Na]+ 258.10354 161.3
[M-H]- 234.10704 159.3
[M+NH4]+ 253.14814 172.8
[M+K]+ 274.07748 157.6
[M+H-H2O]+ 218.11158 147.4
[M+HCOO]- 280.11252 174.4
[M+CH3COO]- 294.12817 203.0
[M+Na-2H]- 256.08899 153.9
[M]+ 235.11377 154.3
[M]- 235.11487 154.3
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.