CID 9588612

N-(1-methyl-2-hexahydroazepinylidene)thiourea

Structural Information

Molecular Formula
C8H15N3S
SMILES
CN\1CCCCC/C1=N\C(=S)N
InChI
InChI=1S/C8H15N3S/c1-11-6-4-2-3-5-7(11)10-8(9)12/h2-6H2,1H3,(H2,9,12)/b10-7+
InChIKey
ZSLPMSNRJCWCAM-JXMROGBWSA-N
Compound name
(E)-(1-methylazepan-2-ylidene)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.09866 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.10594 139.4
[M+Na]+ 208.08788 142.0
[M-H]- 184.09138 142.8
[M+NH4]+ 203.13248 156.5
[M+K]+ 224.06182 144.8
[M+H-H2O]+ 168.09592 131.7
[M+HCOO]- 230.09686 154.6
[M+CH3COO]- 244.11251 187.9
[M+Na-2H]- 206.07333 139.6
[M]+ 185.09811 131.6
[M]- 185.09921 131.6
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.