CID 5495942

Schembl7486429

Structural Information

Molecular Formula
C16H22N6O4S
SMILES
C1CCC(CC1)NCCCNC2=NN=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H22N6O4S/c23-14(12-7-8-13(26-12)22(24)25)19-16-21-20-15(27-16)18-10-4-9-17-11-5-2-1-3-6-11/h7-8,11,17H,1-6,9-10H2,(H,18,20)(H,19,21,23)
InChIKey
PBTGDOZDWCCEHV-UHFFFAOYSA-N
Compound name
N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

394.14233 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.14961 183.1
[M+Na]+ 417.13155 184.5
[M-H]- 393.13505 190.8
[M+NH4]+ 412.17615 191.7
[M+K]+ 433.10549 177.9
[M+H-H2O]+ 377.13959 177.9
[M+HCOO]- 439.14053 202.0
[M+CH3COO]- 453.15618 215.8
[M+Na-2H]- 415.11700 187.0
[M]+ 394.14178 181.0
[M]- 394.14288 181.0
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