CID 9555886

Nsc647249

Structural Information

Molecular Formula
C19H13N5O9
SMILES
COC(=O)N/N=C/C1=C(C(=C(O1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC(=CC=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C19H13N5O9/c1-32-19(25)21-20-10-15-17(24(30)31)16(11-4-2-6-13(8-11)22(26)27)18(33-15)12-5-3-7-14(9-12)23(28)29/h2-10H,1H3,(H,21,25)/b20-10+
InChIKey
XAWZFAJMUKBZDF-KEBDBYFISA-N
Compound name
methyl N-[(E)-[3-nitro-4,5-bis(3-nitrophenyl)furan-2-yl]methylideneamino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.07132 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.07860 206.7
[M+Na]+ 478.06054 206.5
[M-H]- 454.06404 217.1
[M+NH4]+ 473.10514 227.0
[M+K]+ 494.03448 193.8
[M+H-H2O]+ 438.06858 207.9
[M+HCOO]- 500.06952 240.5
[M+CH3COO]- 514.08517 219.1
[M+Na-2H]- 476.04599 215.1
[M]+ 455.07077 203.8
[M]- 455.07187 203.8
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.