CID 9578580

2-thiophenecarboxylic acid, (2-bromo-3-(5-nitro-2-furyl)allylidene)hydrazide

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]+ 369.949176 174.4
[M+Na]+ 391.931118 183.8
[M-H]- 367.934624 186.0
[M+NH4]+ 386.975723 191.8
[M+K]+ 407.905058 169.3
[M+H-H2O]+ 351.939160 176.2
[M+HCOO]- 413.940101 196.8
[M+CH3COO]- 427.955751 204.2
[M+Na-2H]- 389.916566 179.1
[M]+ 368.94135142 195.1
[M]- 368.94244858 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.