CID 762709

4-(1-adamantyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C11H19N3S
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=S)NN
InChI
InChI=1S/C11H19N3S/c12-14-10(15)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6,12H2,(H2,13,14,15)
InChIKey
XIOUDVJTOYVRTB-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-aminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14672
Patents

225.12997 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.13725 143.5
[M+Na]+ 248.11919 144.1
[M-H]- 224.12269 137.2
[M+NH4]+ 243.16379 167.8
[M+K]+ 264.09313 141.6
[M+H-H2O]+ 208.12723 139.0
[M+HCOO]- 270.12817 147.7
[M+CH3COO]- 284.14382 151.2
[M+Na-2H]- 246.10464 154.9
[M]+ 225.12942 141.7
[M]- 225.13052 141.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe