CID 3001016

Nsc656361

Structural Information

Molecular Formula
C21H27N5OS
SMILES
CCOC1=NN(C=N1)C2=CC=C(C=C2)NC(=S)NC34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C21H27N5OS/c1-2-27-19-22-13-26(25-19)18-5-3-17(4-6-18)23-20(28)24-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,13-16H,2,7-12H2,1H3,(H2,23,24,28)
InChIKey
KTWILMFWBAMWBU-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-[4-(3-ethoxy-1,2,4-triazol-1-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.19363 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.20091 179.4
[M+Na]+ 420.18285 180.7
[M-H]- 396.18635 176.1
[M+NH4]+ 415.22745 195.2
[M+K]+ 436.15679 176.5
[M+H-H2O]+ 380.19089 170.3
[M+HCOO]- 442.19183 181.1
[M+CH3COO]- 456.20748 184.8
[M+Na-2H]- 418.16830 187.8
[M]+ 397.19308 182.4
[M]- 397.19418 182.4
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.