CID 9578580

Brn 1399922

Structural Information

Molecular Formula
C12H8BrN3O4S
SMILES
C1=CSC(=C1)C(=O)N/N=C/C(=C/C2=CC=C(O2)[N+](=O)[O-])/Br
InChI
InChI=1S/C12H8BrN3O4S/c13-8(6-9-3-4-11(20-9)16(18)19)7-14-15-12(17)10-2-1-5-21-10/h1-7H,(H,15,17)/b8-6-,14-7+
InChIKey
LLBGXCGNHBQGRS-VGVFFUEXSA-N
Compound name
N-[(E)-[(Z)-2-bromo-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.9419 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.94918 174.4
[M+Na]+ 391.93112 183.8
[M-H]- 367.93462 186.0
[M+NH4]+ 386.97572 191.8
[M+K]+ 407.90506 169.3
[M+H-H2O]+ 351.93916 176.2
[M+HCOO]- 413.94010 196.8
[M+CH3COO]- 427.95575 204.2
[M+Na-2H]- 389.91657 179.1
[M]+ 368.94135 195.1
[M]- 368.94245 195.1
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.