CID 9554758

Nsc293074

Structural Information

Molecular Formula
C20H32N4S
SMILES
C/C(=N\NC(=S)N1CCCCCCCCCCCC1)/C2=CC=CC=N2
InChI
InChI=1S/C20H32N4S/c1-18(19-14-10-11-15-21-19)22-23-20(25)24-16-12-8-6-4-2-3-5-7-9-13-17-24/h10-11,14-15H,2-9,12-13,16-17H2,1H3,(H,23,25)/b22-18+
InChIKey
BTSHWGAQAYYNFK-RELWKKBWSA-N
Compound name
N-[(E)-1-pyridin-2-ylethylideneamino]-azacyclotridecane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.23477 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.24205 184.0
[M+Na]+ 383.22399 183.1
[M-H]- 359.22749 184.9
[M+NH4]+ 378.26859 190.8
[M+K]+ 399.19793 179.6
[M+H-H2O]+ 343.23203 177.0
[M+HCOO]- 405.23297 193.4
[M+CH3COO]- 419.24862 211.6
[M+Na-2H]- 381.20944 181.7
[M]+ 360.23422 172.5
[M]- 360.23532 172.5
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.