CID 16075409

Schembl14260565

Structural Information

Molecular Formula
C17H13N3O5S
SMILES
COC1=CC(=CC(=C1O)[N+](=O)[O-])CN=NC(=O)C2=CC3=CC=CC=C3S2
InChI
InChI=1S/C17H13N3O5S/c1-25-13-7-10(6-12(16(13)21)20(23)24)9-18-19-17(22)15-8-11-4-2-3-5-14(11)26-15/h2-8,21H,9H2,1H3
InChIKey
QAHGCVIMKXPRLJ-UHFFFAOYSA-N
Compound name
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylimino]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

371.0576 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06488 182.0
[M+Na]+ 394.04682 188.9
[M-H]- 370.05032 191.7
[M+NH4]+ 389.09142 196.3
[M+K]+ 410.02076 181.3
[M+H-H2O]+ 354.05486 178.1
[M+HCOO]- 416.05580 206.0
[M+CH3COO]- 430.07145 214.2
[M+Na-2H]- 392.03227 187.6
[M]+ 371.05705 187.2
[M]- 371.05815 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

literature stripe

Patent stripe

patents stripe