CID 3004013

Nsc622620

Structural Information

Molecular Formula
C13H23N3S
SMILES
CN(C)NC(=S)NC12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C13H23N3S/c1-16(2)15-12(17)14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,3-8H2,1-2H3,(H2,14,15,17)
InChIKey
FGGWOFOLYCLOBQ-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-(dimethylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.16127 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.16855 153.2
[M+Na]+ 276.15049 152.6
[M-H]- 252.15399 148.1
[M+NH4]+ 271.19509 177.0
[M+K]+ 292.12443 151.3
[M+H-H2O]+ 236.15853 147.9
[M+HCOO]- 298.15947 157.6
[M+CH3COO]- 312.17512 160.6
[M+Na-2H]- 274.13594 163.6
[M]+ 253.16072 153.7
[M]- 253.16182 153.7
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.