CID 5899762

Nsc668301

Structural Information

Molecular Formula
C19H22N4S
SMILES
C1CCCN(CC1)C(=S)N/N=C(\C2=CC=CC=C2)/C3=CC=CC=N3
InChI
InChI=1S/C19H22N4S/c24-19(23-14-8-1-2-9-15-23)22-21-18(16-10-4-3-5-11-16)17-12-6-7-13-20-17/h3-7,10-13H,1-2,8-9,14-15H2,(H,22,24)/b21-18+
InChIKey
RMVYAGRPWKVQOQ-DYTRJAOYSA-N
Compound name
N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.15652 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.16380 182.2
[M+Na]+ 361.14574 183.0
[M-H]- 337.14924 189.5
[M+NH4]+ 356.19034 191.6
[M+K]+ 377.11968 182.5
[M+H-H2O]+ 321.15378 171.3
[M+HCOO]- 383.15472 195.7
[M+CH3COO]- 397.17037 189.4
[M+Na-2H]- 359.13119 183.3
[M]+ 338.15597 174.1
[M]- 338.15707 174.1
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.