CID 5495941

Schembl7485465

Structural Information

Molecular Formula
C14H17N5O4S
SMILES
C1CCCC(CC1)NC2=NN=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C14H17N5O4S/c20-12(10-7-8-11(23-10)19(21)22)16-14-18-17-13(24-14)15-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,15,17)(H,16,18,20)
InChIKey
MWLNGBNXFOFHCU-UHFFFAOYSA-N
Compound name
N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

351.10013 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10741 182.2
[M+Na]+ 374.08935 183.9
[M-H]- 350.09285 191.3
[M+NH4]+ 369.13395 191.9
[M+K]+ 390.06329 182.6
[M+H-H2O]+ 334.09739 176.0
[M+HCOO]- 396.09833 199.6
[M+CH3COO]- 410.11398 205.3
[M+Na-2H]- 372.07480 183.8
[M]+ 351.09958 176.7
[M]- 351.10068 176.7
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