CID 5495937

Schembl7483060

Structural Information

Molecular Formula
C18H13N5O4S
SMILES
C1=CC=C2C(=C1)C=CC=C2CNC3=NN=C(S3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C18H13N5O4S/c24-16(14-8-9-15(27-14)23(25)26)20-18-22-21-17(28-18)19-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H,19,21)(H,20,22,24)
InChIKey
XPCBCKDFHQEXSO-UHFFFAOYSA-N
Compound name
N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

395.06882 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.07610 184.4
[M+Na]+ 418.05804 190.9
[M-H]- 394.06154 194.8
[M+NH4]+ 413.10264 194.6
[M+K]+ 434.03198 183.1
[M+H-H2O]+ 378.06608 180.1
[M+HCOO]- 440.06702 205.6
[M+CH3COO]- 454.08267 214.7
[M+Na-2H]- 416.04349 190.9
[M]+ 395.06827 187.2
[M]- 395.06937 187.2
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.