CID 2832020

31431-30-8

Structural Information

Molecular Formula
C11H8N2O3S
SMILES
C1=CSC(=C1)C(=O)C2=CC(=C(C=C2)N)[N+](=O)[O-]
InChI
InChI=1S/C11H8N2O3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H,12H2
InChIKey
JYEFXNUTHWKKGY-UHFFFAOYSA-N
Compound name
(4-amino-3-nitrophenyl)-thiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

18
Patents

248.02556 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.032836 151.7
[M+Na]+ 271.014778 158.7
[M-H]- 247.018284 158.7
[M+NH4]+ 266.059383 169.5
[M+K]+ 286.988718 150.9
[M+H-H2O]+ 231.022820 149.5
[M+HCOO]- 293.023761 173.3
[M+CH3COO]- 307.039411 186.2
[M+Na-2H]- 269.000226 154.4
[M]+ 248.02501142 150.1
[M]- 248.02610858 150.1
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