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]+ 222.050936 143.7
[M+Na]+ 244.032878 152.0
[M-H]- 220.036384 146.9
[M+NH4]+ 239.077483 160.9
[M+K]+ 260.006818 140.9
[M+H-H2O]+ 204.040920 146.5
[M+HCOO]- 266.041861 168.7
[M+CH3COO]- 280.057511 175.8
[M+Na-2H]- 242.018326 153.8
[M]+ 221.04311142 141.4
[M]- 221.04420858 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.