CID 3002861

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiazol-2-yl-thiourea

Structural Information

Molecular Formula
C14H17N3O2S2
SMILES
COC1=C(C=C(C=C1)CCNC(=S)NC2=NC=CS2)OC
InChI
InChI=1S/C14H17N3O2S2/c1-18-11-4-3-10(9-12(11)19-2)5-6-15-13(20)17-14-16-7-8-21-14/h3-4,7-9H,5-6H2,1-2H3,(H2,15,16,17,20)
InChIKey
UNDIWDXUSXWMAL-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.07623 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.083506 170.9
[M+Na]+ 346.065448 178.1
[M-H]- 322.068954 176.2
[M+NH4]+ 341.110053 186.0
[M+K]+ 362.039388 172.5
[M+H-H2O]+ 306.073490 163.2
[M+HCOO]- 368.074431 185.6
[M+CH3COO]- 382.090081 207.4
[M+Na-2H]- 344.050896 170.9
[M]+ 323.07568142 175.2
[M]- 323.07677858 175.2
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.