CID 3003034

Phi-539

Structural Information

Molecular Formula
C14H14N4S2
SMILES
C1=CC=C2C(=C1)C=C(N2)CCNC(=S)NC3=NC=CS3
InChI
InChI=1S/C14H14N4S2/c19-13(18-14-16-7-8-20-14)15-6-5-11-9-10-3-1-2-4-12(10)17-11/h1-4,7-9,17H,5-6H2,(H2,15,16,18,19)
InChIKey
NEPYVVFGJYCZFJ-UHFFFAOYSA-N
Compound name
1-[2-(1H-indol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

302.06598 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07326 162.6
[M+Na]+ 325.05520 172.4
[M-H]- 301.05870 167.3
[M+NH4]+ 320.09980 179.9
[M+K]+ 341.02914 165.4
[M+H-H2O]+ 285.06324 156.5
[M+HCOO]- 347.06418 177.1
[M+CH3COO]- 361.07983 173.9
[M+Na-2H]- 323.04065 164.6
[M]+ 302.06543 164.7
[M]- 302.06653 164.7
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

No patent data available for this compound.