CID 509283

Schembl7486659

Structural Information

Molecular Formula
C20H23N5O4S
SMILES
C1CCC(CC1)NCCCNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O
InChI
InChI=1S/C20H23N5O4S/c26-16(12-7-8-14-15(11-12)18(28)29-17(14)27)23-20-25-24-19(30-20)22-10-4-9-21-13-5-2-1-3-6-13/h7-8,11,13,21H,1-6,9-10H2,(H,22,24)(H,23,25,26)
InChIKey
LQASDRFILYXHSF-UHFFFAOYSA-N
Compound name
N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

429.14706 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.15434 195.4
[M+Na]+ 452.13628 199.2
[M-H]- 428.13978 203.8
[M+NH4]+ 447.18088 204.9
[M+K]+ 468.11022 195.7
[M+H-H2O]+ 412.14432 187.2
[M+HCOO]- 474.14526 210.1
[M+CH3COO]- 488.16091 203.4
[M+Na-2H]- 450.12173 194.6
[M]+ 429.14651 195.8
[M]- 429.14761 195.8
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