CID 3001136

181305-52-2

Structural Information

Molecular Formula
C14H15N5S
SMILES
CN1C=CC=C1CCNC(=S)NC2=NC=C(C=C2)C#N
InChI
InChI=1S/C14H15N5S/c1-19-8-2-3-12(19)6-7-16-14(20)18-13-5-4-11(9-15)10-17-13/h2-5,8,10H,6-7H2,1H3,(H2,16,17,18,20)
InChIKey
ZHALZSRGISCBSZ-UHFFFAOYSA-N
Compound name
1-(5-cyanopyridin-2-yl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.10483 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11211 170.6
[M+Na]+ 308.09405 179.6
[M-H]- 284.09755 173.7
[M+NH4]+ 303.13865 183.8
[M+K]+ 324.06799 174.3
[M+H-H2O]+ 268.10209 155.0
[M+HCOO]- 330.10303 185.3
[M+CH3COO]- 344.11868 212.9
[M+Na-2H]- 306.07950 171.0
[M]+ 285.10428 166.1
[M]- 285.10538 166.1
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.