CID 5495969

Schembl7487427

Structural Information

Molecular Formula
C15H13N5O4S
SMILES
C1=CC=C(C=C1)CCNC2=NN=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C15H13N5O4S/c21-13(11-6-7-12(24-11)20(22)23)17-15-19-18-14(25-15)16-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,16,18)(H,17,19,21)
InChIKey
BCLSRMPXYGJJOO-UHFFFAOYSA-N
Compound name
5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

359.06882 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.07610 176.9
[M+Na]+ 382.05804 182.8
[M-H]- 358.06154 186.3
[M+NH4]+ 377.10264 187.6
[M+K]+ 398.03198 175.7
[M+H-H2O]+ 342.06608 172.2
[M+HCOO]- 404.06702 199.3
[M+CH3COO]- 418.08267 206.7
[M+Na-2H]- 380.04349 182.2
[M]+ 359.06827 179.2
[M]- 359.06937 179.2
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

No patent data available for this compound.