CID 9571823

Nsc661216

Structural Information

Molecular Formula
C19H11N7O3
SMILES
C1=CC=C2C(=C1)C3=C(C=CC=N3)C4=C2N=NC(=N4)N/N=C/C5=CC=C(O5)[N+](=O)[O-]
InChI
InChI=1S/C19H11N7O3/c27-26(28)15-8-7-11(29-15)10-21-24-19-22-17-14-6-3-9-20-16(14)12-4-1-2-5-13(12)18(17)23-25-19/h1-10H,(H,22,24,25)/b21-10+
InChIKey
VMHDBVVZBFTUPQ-UFFVCSGVSA-N
Compound name
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaen-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.09235 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.09963 181.1
[M+Na]+ 408.08157 190.5
[M-H]- 384.08507 188.7
[M+NH4]+ 403.12617 189.1
[M+K]+ 424.05551 180.9
[M+H-H2O]+ 368.08961 173.0
[M+HCOO]- 430.09055 204.1
[M+CH3COO]- 444.10620 220.3
[M+Na-2H]- 406.06702 196.3
[M]+ 385.09180 184.7
[M]- 385.09290 184.7
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.