CID 6481969

1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-pyrimidin-2-yl-thiourea

Structural Information

Molecular Formula
C16H17N7OS
SMILES
CCCOC1=NN(C=N1)C2=CC=C(C=C2)NC(=S)NC3=NC=CC=N3
InChI
InChI=1S/C16H17N7OS/c1-2-10-24-15-19-11-23(22-15)13-6-4-12(5-7-13)20-16(25)21-14-17-8-3-9-18-14/h3-9,11H,2,10H2,1H3,(H2,17,18,20,21,25)
InChIKey
NUETUVNWMZREKB-UHFFFAOYSA-N
Compound name
1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-pyrimidin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.12152 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.12880 179.4
[M+Na]+ 378.11074 187.4
[M-H]- 354.11424 183.5
[M+NH4]+ 373.15534 187.1
[M+K]+ 394.08468 180.7
[M+H-H2O]+ 338.11878 168.3
[M+HCOO]- 400.11972 195.3
[M+CH3COO]- 414.13537 188.4
[M+Na-2H]- 376.09619 182.7
[M]+ 355.12097 181.5
[M]- 355.12207 181.5
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.