CID 3005223

Nsc684130

Structural Information

Molecular Formula
C20H15N5O6
SMILES
C1CCN(CC1)/C(=C/2\C3=C(C=CC(=C3)[N+](=O)[O-])C4=C2C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])/C#N
InChI
InChI=1S/C20H15N5O6/c21-11-18(22-6-2-1-3-7-22)20-15-8-12(23(26)27)4-5-14(15)19-16(20)9-13(24(28)29)10-17(19)25(30)31/h4-5,8-10H,1-3,6-7H2/b20-18+
InChIKey
HTSVNUNUWJRQSL-CZIZESTLSA-N
Compound name
(2E)-2-piperidin-1-yl-2-(2,4,7-trinitrofluoren-9-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.10223 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.10951 213.3
[M+Na]+ 444.09145 215.5
[M-H]- 420.09495 216.2
[M+NH4]+ 439.13605 219.0
[M+K]+ 460.06539 197.7
[M+H-H2O]+ 404.09949 209.0
[M+HCOO]- 466.10043 225.3
[M+CH3COO]- 480.11608 219.7
[M+Na-2H]- 442.07690 216.7
[M]+ 421.10168 199.7
[M]- 421.10278 199.7
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.