CID 9579020

Nsc677716

Structural Information

Molecular Formula
C12H17N5S
SMILES
C1CCCN(CC1)C(=S)N/N=C/C2=NC=CN=C2
InChI
InChI=1S/C12H17N5S/c18-12(17-7-3-1-2-4-8-17)16-15-10-11-9-13-5-6-14-11/h5-6,9-10H,1-4,7-8H2,(H,16,18)/b15-10+
InChIKey
XZTDBAMEDWUGOM-XNTDXEJSSA-N
Compound name
N-[(E)-pyrazin-2-ylmethylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.12045 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12773 160.5
[M+Na]+ 286.10967 163.0
[M-H]- 262.11317 164.2
[M+NH4]+ 281.15427 172.0
[M+K]+ 302.08361 163.9
[M+H-H2O]+ 246.11771 149.2
[M+HCOO]- 308.11865 174.5
[M+CH3COO]- 322.13430 169.1
[M+Na-2H]- 284.09512 163.3
[M]+ 263.11990 153.4
[M]- 263.12100 153.4
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.