CID 9578690

37853-19-3

Structural Information

Molecular Formula
C12H7N3O4S
SMILES
C1=COC(=C1)C2=NOC(=C2)/N=C/C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C12H7N3O4S/c16-15(17)12-4-3-8(20-12)7-13-11-6-9(14-19-11)10-2-1-5-18-10/h1-7H/b13-7+
InChIKey
FBALNLGXLFLSFQ-NTUHNPAUSA-N
Compound name
(E)-N-[3-(furan-2-yl)-1,2-oxazol-5-yl]-1-(5-nitrothiophen-2-yl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.01572 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.02300 163.6
[M+Na]+ 312.00494 173.1
[M-H]- 288.00844 177.1
[M+NH4]+ 307.04954 180.4
[M+K]+ 327.97888 168.9
[M+H-H2O]+ 272.01298 162.2
[M+HCOO]- 334.01392 189.7
[M+CH3COO]- 348.02957 193.0
[M+Na-2H]- 309.99039 168.2
[M]+ 289.01517 169.2
[M]- 289.01627 169.2
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.