CID 5495962

Schembl7482315

Structural Information

Molecular Formula
C17H15N5O4S
SMILES
C1CC(C2=CC=CC=C2C1)NC3=NN=C(S3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C17H15N5O4S/c23-15(13-8-9-14(26-13)22(24)25)19-17-21-20-16(27-17)18-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,8-9,12H,3,5,7H2,(H,18,20)(H,19,21,23)
InChIKey
FOZGFEXSQBNYIJ-UHFFFAOYSA-N
Compound name
5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

385.08447 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.09175 180.7
[M+Na]+ 408.07369 185.8
[M-H]- 384.07719 190.4
[M+NH4]+ 403.11829 191.2
[M+K]+ 424.04763 178.5
[M+H-H2O]+ 368.08173 176.7
[M+HCOO]- 430.08267 199.5
[M+CH3COO]- 444.09832 212.5
[M+Na-2H]- 406.05914 186.1
[M]+ 385.08392 180.6
[M]- 385.08502 180.6
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.