CID 5495945

Schembl7479394

Structural Information

Molecular Formula
C18H24N6O3S
SMILES
C1CCC(CC1)NCCCNC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H24N6O3S/c25-16(13-6-4-9-15(12-13)24(26)27)21-18-23-22-17(28-18)20-11-5-10-19-14-7-2-1-3-8-14/h4,6,9,12,14,19H,1-3,5,7-8,10-11H2,(H,20,22)(H,21,23,25)
InChIKey
MBCMAJYRHLEAIW-UHFFFAOYSA-N
Compound name
N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

404.16306 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.17034 184.7
[M+Na]+ 427.15228 184.5
[M-H]- 403.15578 190.5
[M+NH4]+ 422.19688 192.2
[M+K]+ 443.12622 175.6
[M+H-H2O]+ 387.16032 178.5
[M+HCOO]- 449.16126 201.4
[M+CH3COO]- 463.17691 219.6
[M+Na-2H]- 425.13773 188.6
[M]+ 404.16251 179.2
[M]- 404.16361 179.2
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