CID 5495958

Schembl7485300

Structural Information

Molecular Formula
C14H17N5O4S
SMILES
C1CCC(CC1)CNC2=NN=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C14H17N5O4S/c20-12(10-6-7-11(23-10)19(21)22)16-14-18-17-13(24-14)15-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,15,17)(H,16,18,20)
InChIKey
LKCLJFPUEWMRPP-UHFFFAOYSA-N
Compound name
N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 174.5
[M+Na]+ 374.08935 178.0
[M-H]- 350.09285 182.8
[M+NH4]+ 369.13395 185.3
[M+K]+ 390.06329 171.7
[M+H-H2O]+ 334.09739 170.1
[M+HCOO]- 396.09833 193.1
[M+CH3COO]- 410.11398 204.8
[M+Na-2H]- 372.07480 177.9
[M]+ 351.09958 172.5
[M]- 351.10068 172.5
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