CID 3259670

4-(4-ethylphenyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C9H13N3S
SMILES
CCC1=CC=C(C=C1)NC(=S)NN
InChI
InChI=1S/C9H13N3S/c1-2-7-3-5-8(6-4-7)11-9(13)12-10/h3-6H,2,10H2,1H3,(H2,11,12,13)
InChIKey
MXVVZBDSLDIVAW-UHFFFAOYSA-N
Compound name
1-amino-3-(4-ethylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

195.08302 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09030 141.2
[M+Na]+ 218.07224 147.2
[M-H]- 194.07574 144.3
[M+NH4]+ 213.11684 160.0
[M+K]+ 234.04618 143.3
[M+H-H2O]+ 178.08028 134.4
[M+HCOO]- 240.08122 161.6
[M+CH3COO]- 254.09687 189.1
[M+Na-2H]- 216.05769 144.3
[M]+ 195.08247 138.7
[M]- 195.08357 138.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe