CID 5495959

Schembl7483947

Structural Information

Molecular Formula
C16H13N5O4S
SMILES
C1CC2=CC=CC=C2C1NC3=NN=C(S3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C16H13N5O4S/c22-14(12-7-8-13(25-12)21(23)24)18-16-20-19-15(26-16)17-11-6-5-9-3-1-2-4-10(9)11/h1-4,7-8,11H,5-6H2,(H,17,19)(H,18,20,22)
InChIKey
MYJWEIMRJZRRIU-UHFFFAOYSA-N
Compound name
N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

371.06882 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07610 178.6
[M+Na]+ 394.05804 184.9
[M-H]- 370.06154 189.6
[M+NH4]+ 389.10264 191.7
[M+K]+ 410.03198 178.7
[M+H-H2O]+ 354.06608 175.9
[M+HCOO]- 416.06702 200.0
[M+CH3COO]- 430.08267 209.4
[M+Na-2H]- 392.04349 182.8
[M]+ 371.06827 180.6
[M]- 371.06937 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

patents stripe