CID 64981299

1-aminocycloheptane-1-carbothioamide

Structural Information

Molecular Formula
C8H16N2S
SMILES
C1CCCC(CC1)(C(=S)N)N
InChI
InChI=1S/C8H16N2S/c9-7(11)8(10)5-3-1-2-4-6-8/h1-6,10H2,(H2,9,11)
InChIKey
DGWSIJWIGRHZKR-UHFFFAOYSA-N
Compound name
1-aminocycloheptane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.10342 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.110696 136.3
[M+Na]+ 195.092638 137.7
[M-H]- 171.096144 138.8
[M+NH4]+ 190.137243 155.6
[M+K]+ 211.066578 139.8
[M+H-H2O]+ 155.100680 130.6
[M+HCOO]- 217.101621 150.3
[M+CH3COO]- 231.117271 183.0
[M+Na-2H]- 193.078086 137.0
[M]+ 172.10287142 126.0
[M]- 172.10396858 126.0
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.