CID 5495938

Schembl7479323

Structural Information

Molecular Formula
C17H14N6O4S
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=NN=C(S3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C17H14N6O4S/c24-15(13-5-6-14(27-13)23(25)26)20-17-22-21-16(28-17)18-8-7-10-9-19-12-4-2-1-3-11(10)12/h1-6,9,19H,7-8H2,(H,18,21)(H,20,22,24)
InChIKey
FJUFIWOOJJQDAT-UHFFFAOYSA-N
Compound name
N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

398.0797 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.08698 183.0
[M+Na]+ 421.06892 190.1
[M-H]- 397.07242 192.3
[M+NH4]+ 416.11352 193.2
[M+K]+ 437.04286 182.6
[M+H-H2O]+ 381.07696 179.7
[M+HCOO]- 443.07790 204.1
[M+CH3COO]- 457.09355 212.1
[M+Na-2H]- 419.05437 188.3
[M]+ 398.07915 186.5
[M]- 398.08025 186.5
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