CID 97892

5001-45-6

Structural Information

Molecular Formula
C16H9N5O11
SMILES
CC(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/C16H9N5O11/c1-6(16(22)23)32-17-15-9-2-7(18(24)25)4-11(20(28)29)13(9)14-10(15)3-8(19(26)27)5-12(14)21(30)31/h2-6H,1H3,(H,22,23)
InChIKey
MQTMHRXULFJFOC-UHFFFAOYSA-N
Compound name
2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

70
Patents

447.02985 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.03713 212.8
[M+Na]+ 470.01907 221.9
[M-H]- 446.02257 222.7
[M+NH4]+ 465.06367 224.1
[M+K]+ 485.99301 216.7
[M+H-H2O]+ 430.02711 190.4
[M+HCOO]- 492.02805 227.7
[M+CH3COO]- 506.04370 211.8
[M+Na-2H]- 468.00452 208.7
[M]+ 447.02930 198.7
[M]- 447.03040 198.7
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