CID 509284

Schembl7487860

Structural Information

Molecular Formula
C18H18N4O4S
SMILES
C1CCC(CC1)CNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O
InChI
InChI=1S/C18H18N4O4S/c23-14(11-6-7-12-13(8-11)16(25)26-15(12)24)20-18-22-21-17(27-18)19-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,19,21)(H,20,22,23)
InChIKey
HASXTDPHADYLKD-UHFFFAOYSA-N
Compound name
N-[5-(cyclohexylmethylamino)-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

3
Patents

386.1049 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11218 186.4
[M+Na]+ 409.09412 192.2
[M-H]- 385.09762 195.3
[M+NH4]+ 404.13872 198.1
[M+K]+ 425.06806 189.0
[M+H-H2O]+ 369.10216 178.9
[M+HCOO]- 431.10310 200.8
[M+CH3COO]- 445.11875 195.8
[M+Na-2H]- 407.07957 185.1
[M]+ 386.10435 186.8
[M]- 386.10545 186.8
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