CID 509309

Schembl7485519

Structural Information

Molecular Formula
C18H18N4O4S
SMILES
C1CCCC(CC1)NC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O
InChI
InChI=1S/C18H18N4O4S/c23-14(10-7-8-12-13(9-10)16(25)26-15(12)24)20-18-22-21-17(27-18)19-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2,(H,19,21)(H,20,22,23)
InChIKey
MCKQLYRXXCFTTB-UHFFFAOYSA-N
Compound name
N-[5-(cycloheptylamino)-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

386.1049 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11218 191.9
[M+Na]+ 409.09412 196.0
[M-H]- 385.09762 201.8
[M+NH4]+ 404.13872 202.6
[M+K]+ 425.06806 197.1
[M+H-H2O]+ 369.10216 183.5
[M+HCOO]- 431.10310 205.5
[M+CH3COO]- 445.11875 200.3
[M+Na-2H]- 407.07957 189.4
[M]+ 386.10435 188.8
[M]- 386.10545 188.8
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