CID 200820

2778-97-4

Structural Information

Molecular Formula
C8H18N4S
SMILES
C1CN(CCSC1)CCN=C(N)N
InChI
InChI=1S/C8H18N4S/c9-8(10)11-2-4-12-3-1-6-13-7-5-12/h1-7H2,(H4,9,10,11)
InChIKey
JLWFFAAKLBIGAK-UHFFFAOYSA-N
Compound name
2-[2-(1,4-thiazepan-4-yl)ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.12521 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.132486 143.4
[M+Na]+ 225.114428 144.0
[M-H]- 201.117934 145.7
[M+NH4]+ 220.159033 159.0
[M+K]+ 241.088368 147.2
[M+H-H2O]+ 185.122470 134.6
[M+HCOO]- 247.123411 158.8
[M+CH3COO]- 261.139061 192.4
[M+Na-2H]- 223.099876 144.0
[M]+ 202.12466142 134.4
[M]- 202.12575858 134.4
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.