CID 280305

2-methyl-3,6-dinitro-1h-indole

Structural Information

Molecular Formula
C9H7N3O4
SMILES
CC1=C(C2=C(N1)C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O4/c1-5-9(12(15)16)7-3-2-6(11(13)14)4-8(7)10-5/h2-4,10H,1H3
InChIKey
JEKLOMCNFGSKHY-UHFFFAOYSA-N
Compound name
2-methyl-3,6-dinitro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.04366 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05094 143.7
[M+Na]+ 244.03288 152.0
[M-H]- 220.03638 146.9
[M+NH4]+ 239.07748 160.9
[M+K]+ 260.00682 140.9
[M+H-H2O]+ 204.04092 146.5
[M+HCOO]- 266.04186 168.7
[M+CH3COO]- 280.05751 175.8
[M+Na-2H]- 242.01833 153.8
[M]+ 221.04311 141.4
[M]- 221.04421 141.4
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.