CID 5495939

Schembl7482708

Structural Information

Molecular Formula
C18H27N5O4S
SMILES
CCCCCCCCCCCNC1=NN=C(S1)NC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C18H27N5O4S/c1-2-3-4-5-6-7-8-9-10-13-19-17-21-22-18(28-17)20-16(24)14-11-12-15(27-14)23(25)26/h11-12H,2-10,13H2,1H3,(H,19,21)(H,20,22,24)
InChIKey
QDXRZYREFYUDIS-UHFFFAOYSA-N
Compound name
5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

409.17838 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.18566 197.0
[M+Na]+ 432.16760 200.3
[M-H]- 408.17110 202.0
[M+NH4]+ 427.21220 206.1
[M+K]+ 448.14154 193.0
[M+H-H2O]+ 392.17564 191.8
[M+HCOO]- 454.17658 216.9
[M+CH3COO]- 468.19223 219.4
[M+Na-2H]- 430.15305 198.7
[M]+ 409.17783 202.4
[M]- 409.17893 202.4
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