CID 4200561

2-(2,4,5,7-tetranitro-fluoren-9-ylideneaminooxy)-hexanoic acid

Structural Information

Molecular Formula
C19H15N5O11
SMILES
CCCCC(C(=O)O)ON=C1C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C3=C1C=C(C=C3[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C19H15N5O11/c1-2-3-4-15(19(25)26)35-20-18-11-5-9(21(27)28)7-13(23(31)32)16(11)17-12(18)6-10(22(29)30)8-14(17)24(33)34/h5-8,15H,2-4H2,1H3,(H,25,26)
InChIKey
DTIXJPIQFBUQIS-UHFFFAOYSA-N
Compound name
2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.0768 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.08408 222.5
[M+Na]+ 512.06602 230.8
[M-H]- 488.06952 231.6
[M+NH4]+ 507.11062 233.6
[M+K]+ 528.03996 226.7
[M+H-H2O]+ 472.07406 199.6
[M+HCOO]- 534.07500 236.2
[M+CH3COO]- 548.09065 219.1
[M+Na-2H]- 510.05147 217.0
[M]+ 489.07625 207.8
[M]- 489.07735 207.8
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.