CID 9554714

1-adamantanecarbaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C12H19N3S
SMILES
C1C2CC3CC1CC(C2)(C3)/C=N/NC(=S)N
InChI
InChI=1S/C12H19N3S/c13-11(16)15-14-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h7-10H,1-6H2,(H3,13,15,16)/b14-7+
InChIKey
WZZCIXIXWOZLHW-VGOFMYFVSA-N
Compound name
[(E)-1-adamantylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.12997 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.13725 147.1
[M+Na]+ 260.11919 147.9
[M-H]- 236.12269 142.0
[M+NH4]+ 255.16379 171.5
[M+K]+ 276.09313 145.3
[M+H-H2O]+ 220.12723 142.0
[M+HCOO]- 282.12817 152.7
[M+CH3COO]- 296.14382 155.1
[M+Na-2H]- 258.10464 158.3
[M]+ 237.12942 146.6
[M]- 237.13052 146.6
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.