CID 3249291

Methyl 3-(3,4,5,6-tetrahydro-2h-azepin-7-yl)dithiocarbazate

Structural Information

Molecular Formula
C8H15N3S2
SMILES
CSC(=S)NNC1=NCCCCC1
InChI
InChI=1S/C8H15N3S2/c1-13-8(12)11-10-7-5-3-2-4-6-9-7/h2-6H2,1H3,(H,9,10)(H,11,12)
InChIKey
RXQXXGTXRWRWGF-UHFFFAOYSA-N
Compound name
methyl N-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.07074 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.07802 147.0
[M+Na]+ 240.05996 148.6
[M-H]- 216.06346 148.8
[M+NH4]+ 235.10456 162.3
[M+K]+ 256.03390 149.9
[M+H-H2O]+ 200.06800 139.0
[M+HCOO]- 262.06894 156.6
[M+CH3COO]- 276.08459 188.8
[M+Na-2H]- 238.04541 146.9
[M]+ 217.07019 140.3
[M]- 217.07129 140.3
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

No patent data available for this compound.