CID 4390554

5,7-dinitroindoline

Structural Information

Molecular Formula
C8H7N3O4
SMILES
C1CNC2=C1C=C(C=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O4/c12-10(13)6-3-5-1-2-9-8(5)7(4-6)11(14)15/h3-4,9H,1-2H2
InChIKey
IQBPCKCYMCICBK-UHFFFAOYSA-N
Compound name
5,7-dinitro-2,3-dihydro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

209.04366 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.05094 141.3
[M+Na]+ 232.03288 147.3
[M-H]- 208.03638 143.5
[M+NH4]+ 227.07748 158.5
[M+K]+ 248.00682 136.8
[M+H-H2O]+ 192.04092 144.1
[M+HCOO]- 254.04186 163.9
[M+CH3COO]- 268.05751 172.3
[M+Na-2H]- 230.01833 150.8
[M]+ 209.04311 135.6
[M]- 209.04421 135.6
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

patents stripe