CID 5465929

Nsc668340

Structural Information

Molecular Formula
C23H35N7S2
SMILES
C/C(=N/NC(=S)N1CCCCCC1)/C2=NC(=CC=C2)/C(=N/NC(=S)N3CCCCCC3)/C
InChI
InChI=1S/C23H35N7S2/c1-18(25-27-22(31)29-14-7-3-4-8-15-29)20-12-11-13-21(24-20)19(2)26-28-23(32)30-16-9-5-6-10-17-30/h11-13H,3-10,14-17H2,1-2H3,(H,27,31)(H,28,32)/b25-18-,26-19+
InChIKey
UQSMXYHBKUMSSI-BCRMPINCSA-N
Compound name
N-[(Z)-1-[6-[(E)-N-(azepane-1-carbothioylamino)-C-methylcarbonimidoyl]pyridin-2-yl]ethylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.23953 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.24681 219.7
[M+Na]+ 496.22875 217.3
[M-H]- 472.23225 225.8
[M+NH4]+ 491.27335 222.6
[M+K]+ 512.20269 219.1
[M+H-H2O]+ 456.23679 206.8
[M+HCOO]- 518.23773 222.8
[M+CH3COO]- 532.25338 221.1
[M+Na-2H]- 494.21420 214.3
[M]+ 473.23898 207.9
[M]- 473.24008 207.9
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.