CID 6481970

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

Structural Information

Molecular Formula
C22H29N5OS
SMILES
CCCOC1=NN(C=N1)C2=CC=C(C=C2)NC(=S)NC34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C22H29N5OS/c1-2-7-28-20-23-14-27(26-20)19-5-3-18(4-6-19)24-21(29)25-22-11-15-8-16(12-22)10-17(9-15)13-22/h3-6,14-17H,2,7-13H2,1H3,(H2,24,25,29)
InChIKey
LAESMMMCQXFERJ-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.2093 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.21658 183.3
[M+Na]+ 434.19852 184.2
[M-H]- 410.20202 179.8
[M+NH4]+ 429.24312 198.5
[M+K]+ 450.17246 179.8
[M+H-H2O]+ 394.20656 174.0
[M+HCOO]- 456.20750 184.7
[M+CH3COO]- 470.22315 188.3
[M+Na-2H]- 432.18397 191.3
[M]+ 411.20875 186.6
[M]- 411.20985 186.6
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.