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]+ 173.11070 136.3
[M+Na]+ 195.09264 137.7
[M-H]- 171.09614 138.8
[M+NH4]+ 190.13724 155.6
[M+K]+ 211.06658 139.8
[M+H-H2O]+ 155.10068 130.6
[M+HCOO]- 217.10162 150.3
[M+CH3COO]- 231.11727 183.0
[M+Na-2H]- 193.07809 137.0
[M]+ 172.10287 126.0
[M]- 172.10397 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.