CID 9569872

Nsc622622

Structural Information

Molecular Formula
C16H21N3OS
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=S)N/N=C/C4=CC=CO4
InChI
InChI=1S/C16H21N3OS/c21-15(19-17-10-14-2-1-3-20-14)18-16-7-11-4-12(8-16)6-13(5-11)9-16/h1-3,10-13H,4-9H2,(H2,18,19,21)/b17-10+
InChIKey
ITGYCJJRFKQABH-LICLKQGHSA-N
Compound name
1-(1-adamantyl)-3-[(E)-furan-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.14053 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.14781 156.9
[M+Na]+ 326.12975 157.8
[M-H]- 302.13325 156.1
[M+NH4]+ 321.17435 179.4
[M+K]+ 342.10369 155.8
[M+H-H2O]+ 286.13779 151.1
[M+HCOO]- 348.13873 164.0
[M+CH3COO]- 362.15438 165.1
[M+Na-2H]- 324.11520 168.0
[M]+ 303.13998 159.2
[M]- 303.14108 159.2
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.