CID 9554747

Nsc667872

Structural Information

Molecular Formula
C13H18N4S
SMILES
C1CCCN(CC1)C(=S)N/N=C/C2=CC=CC=N2
InChI
InChI=1S/C13H18N4S/c18-13(17-9-5-1-2-6-10-17)16-15-11-12-7-3-4-8-14-12/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,18)/b15-11+
InChIKey
YELXJUBURDMCLZ-RVDMUPIBSA-N
Compound name
N-[(E)-pyridin-2-ylmethylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

262.1252 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13248 160.9
[M+Na]+ 285.11442 162.8
[M-H]- 261.11792 165.8
[M+NH4]+ 280.15902 173.7
[M+K]+ 301.08836 163.7
[M+H-H2O]+ 245.12246 150.8
[M+HCOO]- 307.12340 175.8
[M+CH3COO]- 321.13905 169.8
[M+Na-2H]- 283.09987 163.1
[M]+ 262.12465 153.6
[M]- 262.12575 153.6
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

patents stripe