CID 13118

Biovin 4

Structural Information

Molecular Formula
C14H12N6O6
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C=CC(=NN=C(N)N)C=CC2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)
InChIKey
XQCFHQBGMWUEMY-UHFFFAOYSA-N
Compound name
2-[1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylideneamino]guanidine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

50
References

11147
Patents

360.08182 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08910 185.5
[M+Na]+ 383.07104 187.3
[M-H]- 359.07454 194.9
[M+NH4]+ 378.11564 195.0
[M+K]+ 399.04498 178.7
[M+H-H2O]+ 343.07908 184.6
[M+HCOO]- 405.08002 215.1
[M+CH3COO]- 419.09567 210.2
[M+Na-2H]- 381.05649 192.2
[M]+ 360.08127 182.3
[M]- 360.08237 182.3
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